0s autopkgtest [15:30:54]: starting date and time: 2025-03-15 15:30:54+0000 0s autopkgtest [15:30:54]: git checkout: 325255d2 Merge branch 'pin-any-arch' into 'ubuntu/production' 0s autopkgtest [15:30:54]: host juju-7f2275-prod-proposed-migration-environment-9; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.0r4m9gqx/out --timeout-copy=6000 --setup-commands 'ln -s /dev/null /etc/systemd/system/bluetooth.service; printf "http_proxy=http://squid.internal:3128\nhttps_proxy=http://squid.internal:3128\nno_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\n" >> /etc/environment' --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 -- lxd -r lxd-armhf-10.145.243.149 lxd-armhf-10.145.243.149:autopkgtest/ubuntu/plucky/armhf 21s autopkgtest [15:31:15]: testbed dpkg architecture: armhf 23s autopkgtest [15:31:17]: testbed apt version: 2.9.33 26s autopkgtest [15:31:20]: @@@@@@@@@@@@@@@@@@@@ test bed setup 28s autopkgtest [15:31:22]: testbed release detected to be: None 36s autopkgtest [15:31:30]: updating testbed package index (apt update) 38s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [126 kB] 38s Get:2 http://ftpmaster.internal/ubuntu plucky InRelease [257 kB] 39s Get:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease [126 kB] 39s Get:4 http://ftpmaster.internal/ubuntu plucky-security InRelease [126 kB] 39s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [101 kB] 39s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [15.8 kB] 39s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [404 kB] 40s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/main armhf Packages [81.0 kB] 40s Get:9 http://ftpmaster.internal/ubuntu plucky-proposed/main armhf c-n-f Metadata [1944 B] 40s Get:10 http://ftpmaster.internal/ubuntu plucky-proposed/restricted armhf c-n-f Metadata [116 B] 40s Get:11 http://ftpmaster.internal/ubuntu plucky-proposed/universe armhf Packages [326 kB] 40s Get:12 http://ftpmaster.internal/ubuntu plucky-proposed/universe armhf c-n-f Metadata [12.1 kB] 40s Get:13 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse armhf Packages [3472 B] 40s Get:14 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse armhf c-n-f Metadata [332 B] 40s Get:15 http://ftpmaster.internal/ubuntu plucky/universe Sources [21.0 MB] 51s Get:16 http://ftpmaster.internal/ubuntu plucky/multiverse Sources [299 kB] 51s Get:17 http://ftpmaster.internal/ubuntu plucky/main Sources [1400 kB] 52s Get:18 http://ftpmaster.internal/ubuntu plucky/main armhf Packages [1378 kB] 52s Get:19 http://ftpmaster.internal/ubuntu plucky/main armhf c-n-f Metadata [29.4 kB] 52s Get:20 http://ftpmaster.internal/ubuntu plucky/restricted armhf c-n-f Metadata [108 B] 52s Get:21 http://ftpmaster.internal/ubuntu plucky/universe armhf Packages [15.1 MB] 61s Get:22 http://ftpmaster.internal/ubuntu plucky/multiverse armhf Packages [172 kB] 63s Fetched 41.0 MB in 25s (1661 kB/s) 64s Reading package lists... 71s autopkgtest [15:32:05]: upgrading testbed (apt dist-upgrade and autopurge) 73s Reading package lists... 73s Building dependency tree... 73s Reading state information... 74s Calculating upgrade...Starting pkgProblemResolver with broken count: 0 74s Starting 2 pkgProblemResolver with broken count: 0 74s Done 75s Entering ResolveByKeep 75s 75s Calculating upgrade... 76s The following packages will be upgraded: 76s libc-bin libc6 locales python3-jinja2 sos strace 76s 6 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 76s Need to get 8642 kB of archives. 76s After this operation, 23.6 kB of additional disk space will be used. 76s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed/main armhf libc6 armhf 2.41-1ubuntu2 [2932 kB] 78s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/main armhf libc-bin armhf 2.41-1ubuntu2 [545 kB] 78s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/main armhf locales all 2.41-1ubuntu2 [4246 kB] 81s Get:4 http://ftpmaster.internal/ubuntu plucky/main armhf strace armhf 6.13+ds-1ubuntu1 [445 kB] 81s Get:5 http://ftpmaster.internal/ubuntu plucky/main armhf python3-jinja2 all 3.1.5-2ubuntu1 [109 kB] 81s Get:6 http://ftpmaster.internal/ubuntu plucky/main armhf sos all 4.9.0-5 [365 kB] 82s Preconfiguring packages ... 82s Fetched 8642 kB in 6s (1539 kB/s) 82s (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 ... 64655 files and directories currently installed.) 82s Preparing to unpack .../libc6_2.41-1ubuntu2_armhf.deb ... 82s Unpacking libc6:armhf (2.41-1ubuntu2) over (2.41-1ubuntu1) ... 82s Setting up libc6:armhf (2.41-1ubuntu2) ... 82s (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 ... 64655 files and directories currently installed.) 83s Preparing to unpack .../libc-bin_2.41-1ubuntu2_armhf.deb ... 83s Unpacking libc-bin (2.41-1ubuntu2) over (2.41-1ubuntu1) ... 83s Setting up libc-bin (2.41-1ubuntu2) ... 83s (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 ... 64655 files and directories currently installed.) 83s Preparing to unpack .../locales_2.41-1ubuntu2_all.deb ... 83s Unpacking locales (2.41-1ubuntu2) over (2.41-1ubuntu1) ... 83s Preparing to unpack .../strace_6.13+ds-1ubuntu1_armhf.deb ... 83s Unpacking strace (6.13+ds-1ubuntu1) over (6.11-0ubuntu1) ... 83s Preparing to unpack .../python3-jinja2_3.1.5-2ubuntu1_all.deb ... 83s Unpacking python3-jinja2 (3.1.5-2ubuntu1) over (3.1.5-2) ... 83s Preparing to unpack .../archives/sos_4.9.0-5_all.deb ... 84s Unpacking sos (4.9.0-5) over (4.9.0-4) ... 84s Setting up sos (4.9.0-5) ... 84s Setting up locales (2.41-1ubuntu2) ... 85s Generating locales (this might take a while)... 87s en_US.UTF-8... done 87s Generation complete. 87s Setting up python3-jinja2 (3.1.5-2ubuntu1) ... 87s Setting up strace (6.13+ds-1ubuntu1) ... 87s Processing triggers for man-db (2.13.0-1) ... 89s Processing triggers for systemd (257.3-1ubuntu3) ... 92s Reading package lists... 92s Building dependency tree... 92s Reading state information... 93s Starting pkgProblemResolver with broken count: 0 93s Starting 2 pkgProblemResolver with broken count: 0 93s Done 93s Solving dependencies... 94s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 96s autopkgtest [15:32:30]: rebooting testbed after setup commands that affected boot 137s autopkgtest [15:33:11]: testbed running kernel: Linux 6.8.0-52-generic #53~22.04.1-Ubuntu SMP PREEMPT_DYNAMIC Wed Jan 15 18:10:51 UTC 2 161s autopkgtest [15:33:35]: @@@@@@@@@@@@@@@@@@@@ apt-source pycifrw 174s Get:1 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-4build1 (dsc) [2180 B] 174s Get:2 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-4build1 (tar) [2856 kB] 174s Get:3 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-4build1 (diff) [16.8 kB] 174s gpgv: Signature made Tue Mar 4 17:55:20 2025 UTC 174s gpgv: using RSA key 25E3FF2D7F469DBE7D0D4E50AFCFEC8E669CE1C2 174s gpgv: Can't check signature: No public key 174s dpkg-source: warning: cannot verify inline signature for ./pycifrw_4.4.6-4build1.dsc: no acceptable signature found 175s autopkgtest [15:33:49]: testing package pycifrw version 4.4.6-4build1 177s autopkgtest [15:33:51]: build not needed 180s autopkgtest [15:33:54]: test command1: preparing testbed 181s Reading package lists... 182s Building dependency tree... 182s Reading state information... 182s Starting pkgProblemResolver with broken count: 0 182s Starting 2 pkgProblemResolver with broken count: 0 182s Done 183s The following NEW packages will be installed: 183s libblas3 libgfortran5 liblapack3 python3-legacy-cgi python3-numpy 183s python3-numpy-dev python3-ply python3-pycifrw 183s 0 upgraded, 8 newly installed, 0 to remove and 0 not upgraded. 183s Need to get 6604 kB of archives. 183s After this operation, 25.7 MB of additional disk space will be used. 183s Get:1 http://ftpmaster.internal/ubuntu plucky/main armhf python3-numpy-dev armhf 1:2.2.3+ds-5 [141 kB] 183s Get:2 http://ftpmaster.internal/ubuntu plucky/main armhf libblas3 armhf 3.12.1-2 [132 kB] 184s Get:3 http://ftpmaster.internal/ubuntu plucky/main armhf libgfortran5 armhf 15-20250222-0ubuntu1 [330 kB] 184s Get:4 http://ftpmaster.internal/ubuntu plucky/main armhf liblapack3 armhf 3.12.1-2 [2091 kB] 186s Get:5 http://ftpmaster.internal/ubuntu plucky/main armhf python3-numpy armhf 1:2.2.3+ds-5 [3725 kB] 191s Get:6 http://ftpmaster.internal/ubuntu plucky/main armhf python3-legacy-cgi all 2.6.2-1 [16.6 kB] 191s Get:7 http://ftpmaster.internal/ubuntu plucky/main armhf python3-ply all 3.11-7 [45.4 kB] 191s Get:8 http://ftpmaster.internal/ubuntu plucky/universe armhf python3-pycifrw armhf 4.4.6-4build1 [122 kB] 191s Fetched 6604 kB in 8s (804 kB/s) 192s Selecting previously unselected package python3-numpy-dev:armhf. 192s (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 ... 64655 files and directories currently installed.) 192s Preparing to unpack .../0-python3-numpy-dev_1%3a2.2.3+ds-5_armhf.deb ... 192s Unpacking python3-numpy-dev:armhf (1:2.2.3+ds-5) ... 192s Selecting previously unselected package libblas3:armhf. 192s Preparing to unpack .../1-libblas3_3.12.1-2_armhf.deb ... 192s Unpacking libblas3:armhf (3.12.1-2) ... 192s Selecting previously unselected package libgfortran5:armhf. 192s Preparing to unpack .../2-libgfortran5_15-20250222-0ubuntu1_armhf.deb ... 192s Unpacking libgfortran5:armhf (15-20250222-0ubuntu1) ... 192s Selecting previously unselected package liblapack3:armhf. 192s Preparing to unpack .../3-liblapack3_3.12.1-2_armhf.deb ... 192s Unpacking liblapack3:armhf (3.12.1-2) ... 192s Selecting previously unselected package python3-numpy. 192s Preparing to unpack .../4-python3-numpy_1%3a2.2.3+ds-5_armhf.deb ... 192s Unpacking python3-numpy (1:2.2.3+ds-5) ... 192s Selecting previously unselected package python3-legacy-cgi. 192s Preparing to unpack .../5-python3-legacy-cgi_2.6.2-1_all.deb ... 192s Unpacking python3-legacy-cgi (2.6.2-1) ... 192s Selecting previously unselected package python3-ply. 192s Preparing to unpack .../6-python3-ply_3.11-7_all.deb ... 192s Unpacking python3-ply (3.11-7) ... 192s Selecting previously unselected package python3-pycifrw. 192s Preparing to unpack .../7-python3-pycifrw_4.4.6-4build1_armhf.deb ... 192s Unpacking python3-pycifrw (4.4.6-4build1) ... 192s Setting up python3-ply (3.11-7) ... 192s Setting up libblas3:armhf (3.12.1-2) ... 192s update-alternatives: using /usr/lib/arm-linux-gnueabihf/blas/libblas.so.3 to provide /usr/lib/arm-linux-gnueabihf/libblas.so.3 (libblas.so.3-arm-linux-gnueabihf) in auto mode 192s Setting up python3-numpy-dev:armhf (1:2.2.3+ds-5) ... 192s Setting up libgfortran5:armhf (15-20250222-0ubuntu1) ... 192s Setting up python3-legacy-cgi (2.6.2-1) ... 192s Setting up liblapack3:armhf (3.12.1-2) ... 192s update-alternatives: using /usr/lib/arm-linux-gnueabihf/lapack/liblapack.so.3 to provide /usr/lib/arm-linux-gnueabihf/liblapack.so.3 (liblapack.so.3-arm-linux-gnueabihf) in auto mode 192s Setting up python3-numpy (1:2.2.3+ds-5) ... 194s Setting up python3-pycifrw (4.4.6-4build1) ... 195s Processing triggers for man-db (2.13.0-1) ... 195s Processing triggers for libc-bin (2.41-1ubuntu2) ... 205s autopkgtest [15:34:19]: test command1: cp dictionaries/ddl.dic tests/ && python3 TestPyCIFRW.py 205s autopkgtest [15:34:19]: test command1: [----------------------- 207s .........................../usr/lib/python3.13/unittest/case.py:606: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'> 207s if method() is not None: 207s ResourceWarning: Enable tracemalloc to get the object allocation traceback 214s .......................No folding in input string... 214s Converted 214s 12345 214s 678910 214s 214s to abc>\ 214s abc> 214s abc>12345 214s abc>678910 214s abc> 214s abc> 214s Found line folded string for prefixing... 214s Found prefix CIF> 214s "\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" 214s Found prefix abc> 214s Removed indent: '12345\n678910\n\n' 214s No folding in input string... 214s Found prefix cif>< 214s Before indenting: '12345\n678910\n\n' 214s After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><' 214s After unindent: '12345\n678910\n\n' 214s numpy data: array(1) 214s 214s loop_ 214s _item_name_1 214s _item_name#2 214s _item_%$#3 214s _address 214s _address2 214s 1 'hello' 15.462 '1 high street' 'Ecuador' 214s 2 'good_bye' -99.34 '2 high street' 'Bolivia' 214s 3 'a space' 10804 '3 high street' 'Colombia' 214s 4 '# 4' 0.0001 '4 high st' 'Mehico' 214s _non_loop_item 'Non loop string item' 214s _number_item 15.65 214s _planet 'Saturn' 214s _satellite 'Titan' 214s _rings 'True' 214s Before: 214s 214s 214s loop_ 214s _item_name_1 214s _item_name#2 214s _item_%$#3 214s 1 'hello' 15.462 214s 2 'good_bye' -99.34 214s 3 'a space' 10804 214s 4 '# 4' 0.0001 214s _non_loop_item 'Non loop string item' 214s _number_item 15.65 214s _planet 'Saturn' 214s _satellite 'Titan' 214s _rings 'True' 214s After: 214s 214s 214s loop_ 214s _item_name_1 214s _item_%$#3 214s 1 15.462 214s 2 -99.34 214s 3 10804 214s 4 0.0001 214s _non_loop_item 'Non loop string item' 214s _number_item 15.65 214s _planet 'Saturn' 214s _satellite 'Titan' 214s _rings 'True' 214s cf.standard is None 214s ['testa', 'testb', 'testc', 'testd'] 214s Writing testa, 214s Writing testb, 214s Writing testc, 214s Writing testd, 214s All blocks output. 214s Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf' 214s Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80' 214s cif_core.dic2.3.1 is a DDL1 dictionary 214s WARNING: ValidCifFile will be removed in the next release. 214s cif_core.dic2.3.1 is a DDL1 dictionary 214s WARNING: ValidCifFile will be removed in the next release. 214s cif_core.dic2.3.1 is a DDL1 dictionary 214s WARNING: ValidCifFile will be removed in the next release. 214s cif_core.dic2.3.1 is a DDL1 dictionary 214s WARNING: ValidCifFile will be removed in the next release. 214s cif_core.dic2.3.1 is a DDL1 dictionary 214s WARNING: ValidCifFile will be removed in the next release. 214s cif_core.dic2.3.1 is a DDL1 dictionary 214s WARNING: ValidCifFile will be removed in the next release. 214s cif_core.dic2.3.1 is a DDL1 dictionary 214s WARNING: ValidCifFile will be removed in the next release. 214s cif_core.dic2.3.1 is a DDL1 dictionary 214s WARNING: ValidCifFile will be removed in the next release. 214s Not matched: [] 214s Validating block global, scope Datablock 214s Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people'] 214s Validating block ii, scope Datablock 214s cif_core.dic2.3.1 is a DDL1 dictionary 214s WARNING: ValidCifFile will be removed in the next release. 214s cif_core.dic2.3.1 is a DDL1 dictionary 214s WARNING: ValidCifFile will be removed in the next release. 214s DDL_DIC3.11.05 is a DDLm dictionary 214s Import mode All applied to following frames 214s ['_units.code'] 214s COM_VAL1.4.05 is a DDLm dictionary 214s Import mode All applied to following frames 214s [] 214s Loopable cats:[] 214s Expansion list:{} 214s Expansion cat/obj values: {} 214s Keys for categories{} 214s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 214s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 214s Expansion list:{} 214s Expansion cat/obj values: {} 214s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 214s Doing full dictionary initialisation 214s Target id: _dictionary_valid.application 214s Target id: _import.get 214s Found explicit loop category alias: i for import 214s DDL_DIC3.11.05 is a DDLm dictionary 214s Import mode All applied to following frames 214s ['_units.code'] 214s COM_VAL1.4.05 is a DDLm dictionary 214s Import mode All applied to following frames 214s [] 214s Loopable cats:[] 214s Expansion list:{} 214s Expansion cat/obj values: {} 214s Keys for categories{} 214s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 214s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 214s Expansion list:{} 214s Expansion cat/obj values: {} 214s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 214s Doing full dictionary initialisation 214s Target id: _dictionary_valid.application 214s Target id: _import.get 214s Found explicit loop category alias: i for import 214s {'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]} 214s DDL_DIC3.11.05 is a DDLm dictionary 214s Import mode All applied to following frames 214s ['_units.code'] 214s COM_VAL1.4.05 is a DDLm dictionary 214s Import mode All applied to following frames 214s [] 214s Loopable cats:[] 214s Expansion list:{} 214s Expansion cat/obj values: {} 214s Keys for categories{} 214s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 214s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 214s Expansion list:{} 214s Expansion cat/obj values: {} 214s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 214s Doing full dictionary initialisation 214s Target id: _dictionary_valid.application 214s Target id: _import.get 214s Found explicit loop category alias: i for import 214s DDL_DIC3.11.05 is a DDLm dictionary 214s Import mode All applied to following frames 214s ['_units.code'] 214s COM_VAL1.4.05 is a DDLm dictionary 214s Import mode All applied to following frames 214s [] 214s Loopable cats:[] 214s Expansion list:{} 214s Expansion cat/obj values: {} 214s Keys for categories{} 216s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries... 216s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 216s Expansion list:{} 216s Expansion cat/obj values: {} 216s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 216s Doing full dictionary initialisation 216s Target id: _dictionary_valid.application 216s Target id: _import.get 216s Found explicit loop category alias: i for import 216s DDL_DIC3.11.05 is a DDLm dictionary 216s Import mode All applied to following frames 216s ['_units.code'] 216s COM_VAL1.4.05 is a DDLm dictionary 216s Import mode All applied to following frames 216s [] 216s Loopable cats:[] 216s Expansion list:{} 216s Expansion cat/obj values: {} 216s Keys for categories{} 216s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 216s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 216s Expansion list:{} 216s Expansion cat/obj values: {} 216s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 216s Doing full dictionary initialisation 216s Target id: _dictionary_valid.application 216s Target id: _import.get 216s Found explicit loop category alias: i for import 216s DDL_DIC3.11.05 is a DDLm dictionary 216s Import mode All applied to following frames 216s ['_units.code'] 216s COM_VAL1.4.05 is a DDLm dictionary 216s Import mode All applied to following frames 216s [] 216s Loopable cats:[] 216s Expansion list:{} 216s Expansion cat/obj values: {} 216s Keys for categories{} 216s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 216s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 216s Expansion list:{} 216s Expansion cat/obj values: {} 216s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 216s Doing full dictionary initialisation 216s Target id: _dictionary_valid.application 216s Target id: _import.get 216s Found explicit loop category alias: i for import 216s CIF_CORE3.0.06 is a DDLm dictionary 216s Import mode All applied to following frames 217s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 217s TEMPL_ATTR1.4.08 is a DDLm dictionary 217s Import mode All applied to following frames 217s [] 217s Loopable cats:[] 217s Expansion list:{} 217s Expansion cat/obj values: {} 217s Keys for categories{} 217s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 217s COM_VAL1.4.05 is a DDLm dictionary 217s Import mode All applied to following frames 217s [] 217s Loopable cats:[] 217s Expansion list:{} 217s Expansion cat/obj values: {} 217s Keys for categories{} 217s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 217s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 217s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 217s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 218s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 218s CIF_CORE3.0.06 is a DDLm dictionary 218s Import mode contents applied to following frames 218s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 218s Importing following frames in mode contents 219s [('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', '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'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', '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'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', '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'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', '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'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', '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_reflns.limit_l_min', [{'save': 'Miller_index', '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'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', '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.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', '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.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', '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'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_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'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.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_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', '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'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}])] 219s TEMPL_ATTR1.4.08 is a DDLm dictionary 219s Import mode contents applied to following frames 219s [] 219s Importing following frames in mode contents 219s [] 219s Loopable cats:[] 219s Expansion list:{} 219s Expansion cat/obj values: {} 219s Keys for categories{} 219s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 219s COM_VAL1.4.05 is a DDLm dictionary 219s Import mode contents applied to following frames 219s [] 219s Importing following frames in mode contents 219s [] 219s Loopable cats:[] 219s Expansion list:{} 219s Expansion cat/obj values: {} 219s Keys for categories{} 219s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 219s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 219s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 219s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 221s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]}. 221s CIF_CORE3.0.06 is a DDLm dictionary 221s Import mode All applied to following frames 221s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 221s TEMPL_ATTR1.4.08 is a DDLm dictionary 221s Import mode All applied to following frames 221s [] 221s Loopable cats:[] 221s Expansion list:{} 221s Expansion cat/obj values: {} 221s Keys for categories{} 221s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 221s COM_VAL1.4.05 is a DDLm dictionary 221s Import mode All applied to following frames 221s [] 221s Loopable cats:[] 221s Expansion list:{} 221s Expansion cat/obj values: {} 221s Keys for categories{} 221s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 221s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 221s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 222s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 222s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 222s CIF_CORE3.0.06 is a DDLm dictionary 222s Import mode contents applied to following frames 222s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 222s Importing following frames in mode contents 223s [('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', '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'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', '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'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', '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'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', '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'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', '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_reflns.limit_l_min', [{'save': 'Miller_index', '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'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', '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.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', '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.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', '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'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_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'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.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_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', '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'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}])] 223s TEMPL_ATTR1.4.08 is a DDLm dictionary 223s Import mode contents applied to following frames 223s [] 223s Importing following frames in mode contents 223s [] 223s Loopable cats:[] 223s Expansion list:{} 223s Expansion cat/obj values: {} 223s Keys for categories{} 223s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 223s COM_VAL1.4.05 is a DDLm dictionary 223s Import mode contents applied to following frames 223s [] 223s Importing following frames in mode contents 223s [] 223s Loopable cats:[] 223s Expansion list:{} 223s Expansion cat/obj values: {} 223s Keys for categories{} 223s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 223s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 223s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 223s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 224s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 224s CIF_MER2.4 is a DDLm dictionary 224s Import mode Full applied to following frames 224s ['pd_group'] 224s Importing following frames in mode Full 224s [('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])] 224s CIF_CORE3.0.06 is a DDLm dictionary 224s Import mode Full applied to following frames 224s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 224s Importing following frames in mode Full 226s [('_diffrn_reflns.limit_k_min', []), ('_cell.length_c_su', []), ('_atom_site_aniso.b_23_su', []), ('_diffrn_refln.counts_net', []), ('_exptl_crystal_face.diffr_kappa', []), ('_atom_site_aniso.u_33', []), ('_diffrn_standard_refln.index_l', []), ('_atom_site.cartn_z', []), ('_diffrn_standard_refln.index_k', []), ('_atom_site.label_component_0', []), ('_atom_site_aniso.b_11_su', []), ('_diffrn_reflns_transf_matrix.31', []), ('_exptl_crystal_face.index_h', []), ('_atom_sites_fract_transform.vec_2', []), ('_atom_sites_cartn_transform.vec_1', []), ('_diffrn_reflns_transf_matrix.32', []), ('_diffrn_reflns.limit_l_max', []), ('_cell.angle_alpha_su', []), ('_cell.angle_gamma_su', []), ('_geom_bond.site_symmetry_1', []), ('_exptl_crystal_face.index_k', []), ('_atom_sites_cartn_transform.mat_33', []), ('_atom_type_scat.dispersion_imag_mo', []), ('_atom_type.display_colour', []), ('_display_colour.blue', []), ('_atom_site_aniso.u_12_su', []), ('_atom_type.atomic_mass', []), ('_atom_site.label_component_4', []), ('_diffrn_orient_refln.angle_psi', []), ('_diffrn_orient_matrix.ub_12', []), ('_diffrn_orient_matrix.ub_22', []), ('_atom_site_aniso.b_22_su', []), ('_geom_contact.atom_site_label_1', []), ('_model_site.symop', []), ('_diffrn_source.target', []), ('_atom_site_aniso.b_33', []), ('_atom_site_aniso.u_13_su', []), ('_geom_angle.site_symmetry_1', []), ('_atom_site_aniso.b_12_su', []), ('_atom_sites_cartn_transform.mat_23', []), ('_reflns.limit_h_min', []), ('_geom_angle.atom_site_label_1', []), ('_cell_measurement_refln.index_l', []), ('_exptl_crystal_face.diffr_phi', []), ('_diffrn_refln.index_l', []), ('_atom_site.fract_y_su', []), ('_cell.length_b_su', []), ('_space_group.name_h-m_ref', []), ('_cell.length_b', []), ('_atom_sites_cartn_transform.vec_2', []), ('_atom_sites_fract_transform.mat_22', []), ('_atom_type_scat.cromer_mann_a1', []), ('_reflns.limit_l_max', []), ('_atom_type_scat.dispersion_imag_cu', []), ('_atom_site_aniso.b_23', []), ('_atom_site.label_component_3', []), ('_exptl_crystal_face.diffr_chi', []), ('_cell_measurement_refln.index_k', []), ('_diffrn_orient_matrix.ub_23', []), ('_atom_site_aniso.u_11_su', []), ('_geom_angle.atom_site_label_3', []), ('_atom_type_scat.cromer_mann_b2', []), ('_geom_torsion.site_symmetry_1', []), ('_diffrn_orient_refln.index_h', []), ('_atom_site_aniso.u_22', []), ('_atom_site.label_component_5', []), ('_diffrn_reflns_transf_matrix.13', []), ('_diffrn_refln.angle_kappa', []), ('_atom_type_scat.cromer_mann_b3', []), ('_diffrn_orient_matrix.ub_32', []), ('_display_colour.hue', []), ('_diffrn_refln.counts_bg_1', []), ('_geom_hbond.atom_site_label_h', []), ('_diffrn_orient_matrix.ub_13', []), ('_diffrn_refln.index_k', []), ('_diffrn_orient_matrix.ub_31', []), ('_geom_hbond.site_symmetry_d', []), ('_geom_bond.atom_site_label_1', []), ('_atom_site_aniso.u_11', []), ('_geom_torsion.atom_site_label_1', []), ('_atom_type_scat.cromer_mann_b1', []), ('_refln.index_k', []), ('_atom_type_scat.cromer_mann_a3', []), ('_atom_sites_fract_transform.mat_12', []), ('_geom_torsion.site_symmetry_3', []), ('_atom_site.label_component_1', []), ('_atom_site_aniso.b_13_su', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_diffrn_reflns.limit_l_min', []), ('_atom_type_scat.hi_ang_fox_c0', []), ('_atom_site_aniso.b_33_su', []), ('_cell.length_a', []), ('_model_site.display_colour', []), ('_atom_site_aniso.b_13', []), ('_diffrn_orient_matrix.ub_21', []), ('_cell.length_c', []), ('_diffrn_orient_refln.angle_theta', []), ('_cell.angle_beta', []), ('_diffrn_refln.angle_omega', []), ('_geom_angle.site_symmetry_2', []), ('_geom_bond.site_symmetry_2', []), ('_atom_sites_cartn_transform.mat_12', []), ('_atom_site.fract_x', []), ('_atom_sites_fract_transform.vec_3', []), ('_diffrn_refln.angle_phi', []), ('_geom_torsion.atom_site_label_4', []), ('_atom_sites_fract_transform.mat_21', []), ('_atom_type.element_symbol', []), ('_geom_contact.site_symmetry_1', []), ('_geom_hbond.site_symmetry_a', []), ('_atom_site_aniso.u_13', []), ('_diffrn_standard_refln.index_h', []), ('_atom_site.cartn_z_su', []), ('_atom_sites_cartn_transform.mat_21', []), ('_diffrn_reflns_transf_matrix.21', []), ('_diffrn_orient_refln.angle_kappa', []), ('_diffrn_orient_refln.index_k', []), ('_exptl_crystal_face.index_l', []), ('_diffrn_refln.counts_bg_2', []), ('_atom_sites_fract_transform.mat_23', []), ('_atom_site_aniso.u_23_su', []), ('_refln.index_h', []), ('_atom_site_aniso.b_22', []), ('_diffrn_reflns_transf_matrix.33', []), ('_diffrn_reflns_transf_matrix.22', []), ('_diffrn_orient_refln.angle_phi', []), ('_atom_site.label', []), ('_cell.angle_beta_su', []), ('_atom_sites_cartn_transform.vec_3', []), ('_atom_sites_fract_transform.mat_32', []), ('_atom_site_aniso.u_22_su', []), ('_atom_site.fract_x_su', []), ('_diffrn_refln.angle_psi', []), ('_cell.length_a_su', []), ('_diffrn_reflns_transf_matrix.23', []), ('_cell.angle_alpha', []), ('_atom_sites_fract_transform.vec_1', []), ('_geom_contact.site_symmetry_2', []), ('_geom_torsion.site_symmetry_2', []), ('_atom_site_aniso.b_12', []), ('_diffrn_orient_matrix.ub_11', []), ('_atom_site.cartn_y_su', []), ('_atom_sites_fract_transform.mat_31', []), ('_exptl_crystal_appearance.hue', []), ('_atom_sites_cartn_transform.mat_13', []), ('_atom_type_scat.cromer_mann_a2', []), ('_atom_type_scat.cromer_mann_b4', []), ('_space_group.name_schoenflies', []), ('_geom_hbond.site_symmetry_h', []), ('_atom_type_scat.cromer_mann_a4', []), ('_reflns.limit_k_min', []), ('_exptl_crystal_face.diffr_psi', []), ('_atom_site.fract_z', []), ('_atom_type.radius_bond', []), ('_atom_site.fract_y', []), ('_diffrn_refln.counts_peak', []), ('_display_colour.red', []), ('_atom_site.label_component_6', []), ('_atom_sites_fract_transform.mat_11', []), ('_diffrn_refln.angle_chi', []), ('_diffrn_refln.index_h', []), ('_atom_site_aniso.u_12', []), ('_atom_site_aniso.b_11', []), ('_atom_sites_cartn_transform.mat_31', []), ('_atom_site.label_component_2', []), ('_atom_sites_fract_transform.mat_33', []), ('_atom_sites_cartn_transform.mat_32', []), ('_atom_type_scat.hi_ang_fox_c3', []), ('_cell.angle_gamma', []), ('_atom_type_scat.cromer_mann_c', []), ('_diffrn_orient_refln.index_l', []), ('_atom_site.fract_z_su', []), ('_geom_torsion.atom_site_label_3', []), ('_atom_sites_fract_transform.mat_13', []), ('_geom_torsion.atom_site_label_2', []), ('_diffrn_orient_refln.angle_chi', []), ('_reflns.limit_l_min', []), ('_atom_site_aniso.u_23', []), ('_atom_type.atomic_number', []), ('_atom_site.cartn_y', []), ('_diffrn_reflns.limit_h_min', []), ('_atom_site_aniso.u_33_su', []), ('_geom_hbond.atom_site_label_a', []), ('_geom_contact.atom_site_label_2', []), ('_atom_type_scat.dispersion_real_mo', []), ('_diffrn_orient_refln.angle_omega', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_atom_type_scat.dispersion_real_cu', []), ('_geom_hbond.atom_site_label_d', []), ('_refln.index_l', []), ('_diffrn_reflns.limit_k_max', []), ('_geom_torsion.site_symmetry_4', []), ('_atom_sites_cartn_transform.mat_11', []), ('_diffrn_orient_matrix.ub_33', []), ('_geom_angle.site_symmetry_3', []), ('_atom_type.electron_count', []), ('_geom_bond.atom_site_label_2', []), ('_diffrn_reflns.limit_h_max', []), ('_diffrn_reflns_transf_matrix.12', []), ('_cell_measurement_refln.index_h', []), ('_display_colour.green', []), ('_diffrn_reflns_transf_matrix.11', []), ('_atom_site.cartn_x', []), ('_atom_sites_cartn_transform.mat_22', []), ('_diffrn_refln.counts_total', []), ('_atom_site.cartn_x_su', []), ('_reflns.limit_h_max', []), ('_reflns.limit_k_max', []), ('_diffrn_refln.angle_theta', [])]. 226s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 226s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 226s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 226s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 226s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/cif_core_ddlm.dic to cached dictionaries 226s Loopable cats:['refln', 'pd_block_diffractogram', 'pd_calc'] 226s Expansion list:{} 226s Expansion cat/obj values: {} 226s Keys for categories{'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l', '_pd_refln.phase_id']], 'pd_block_diffractogram': [['_pd_block_diffractogram.id']], 'pd_calc': [['_pd_calc.point_id']]} 226s CIF_CORE3.0.06 is a DDLm dictionary 226s Import mode All applied to following frames 226s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 226s TEMPL_ATTR1.4.08 is a DDLm dictionary 226s Import mode All applied to following frames 226s [] 226s Loopable cats:[] 226s Expansion list:{} 226s Expansion cat/obj values: {} 226s Keys for categories{} 226s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 226s COM_VAL1.4.05 is a DDLm dictionary 226s Import mode All applied to following frames 226s [] 226s Loopable cats:[] 226s Expansion list:{} 226s Expansion cat/obj values: {} 226s Keys for categories{} 226s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 226s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 226s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 228s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 228s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 228s CIF_CORE3.0.06 is a DDLm dictionary 228s Import mode contents applied to following frames 228s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 228s Importing following frames in mode contents 228s [('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', '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'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', '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'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', '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'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', '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'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', '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_reflns.limit_l_min', [{'save': 'Miller_index', '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'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', '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.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', '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.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', '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'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_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'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.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_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', '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'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', '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.fv8kr8/build.fXb/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.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 228s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 228s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 228s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 228s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]}....../usr/lib/python3.13/unittest/case.py:606: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'> 228s if method() is not None: 228s ResourceWarning: Enable tracemalloc to get the object allocation traceback 230s ......... 230s Writing Test, 230s WARNING: following blocks not output: ['savelevel1', 'savelevel2'] 230s The comma is ok if, the quotes 230s are ok 230s Writing Test, 230s All blocks output. 230s Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]] 230s ['Real', 'Real', 'Real'] 230s ['Real', ['Integer', 'Real'], 'Real'] 230s CIF_CORE3.0.06 is a DDLm dictionary 230s Import mode All applied to following frames 230s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 230s TEMPL_ATTR1.4.08 is a DDLm dictionary 230s Import mode All applied to following frames 230s [] 230s Loopable cats:[] 230s Expansion list:{} 230s Expansion cat/obj values: {} 230s Keys for categories{} 230s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 230s COM_VAL1.4.05 is a DDLm dictionary 230s Import mode All applied to following frames 230s [] 230s Loopable cats:[] 230s Expansion list:{} 230s Expansion cat/obj values: {} 230s Keys for categories{} 230s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 230s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 231s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 231s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 231s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 231s Doing full dictionary initialisation 231s Target id: _exptl_crystal.colour 231s Target id: _atom_sites_cartn_transform.vector 231s Target id: _refln.f_squared_meas_su 231s Target id: _cell.convert_uiso_to_uij 231s Found explicit loop category alias: c for cell 231s Target id: _refln.b_calc 231s Target id: _diffrn_reflns_transf_matrix.tij 231s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 231s Target id: _atom_site.tensor_beta 231s Found explicit loop category alias: a for atom_site 231s Target id: _atom_type_scat.dispersion_real 231s Found explicit loop category alias: q for atom_type_scat 231s Target id: _cell.reciprocal_angle_beta 231s Found explicit loop category alias: c for cell 231s Target id: _refln.f_calc 231s Target id: _diffrn_orient_matrix.ubij 231s Found explicit loop category alias: o for diffrn_orient_matrix 231s Target id: _display_colour.rgb 231s Found explicit loop category alias: c for display_colour 231s Target id: _atom_sites_fract_transform.matrix 231s Found explicit loop category alias: a for atom_sites_fract_transform 231s Target id: _reflns_shell.d_res_limits 231s Found explicit loop category alias: s for reflns_shell 231s Target id: _atom_sites_cartn_transform.mat_33 231s Target id: _cell.reciprocal_length_a 231s Target id: _model_site.radius_contact 231s Found explicit loop category alias: m for model_site 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_type 231s Target id: _exptl_crystal.f_000 231s Target id: geom_bond 231s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 231s dmin = ciffile['_geom.bond_distance_min'] 231s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_model_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range1 = range(len(ciffile[__pycitems[0]])) 231s for i in __loop_range1: 231s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 231s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_model_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range2 = range(len(ciffile[__pycitems[0]])) 231s for j in __loop_range2: 231s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 231s continue 231s 231s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 231s 231s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 231s continue 231s 231s 231s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 231s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 231s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 231s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 231s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 231s 231s 231s 231s 231s 231s 231s Target id: _space_group_symop.id 231s Target id: _refln.f_meas_su 231s Target id: _reflns.limit_max 231s Found explicit loop category alias: t for reflns 231s Target id: _geom_hbond.angle_dha 231s Found explicit loop category alias: a for geom_hbond 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: _refln.phase_calc 231s Target id: model_site 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_type 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_type 231s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 231s atomlist = list() 231s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_atom_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range1 = range(len(ciffile[__pycitems[0]])) 231s for __pi1 in __loop_range1: 231s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 231s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 231s 231s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 231s 231s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 231s 231s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 231s 231s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 231s 231s 231s molelist = list() 231s dmin = ciffile['_geom.bond_distance_min'] 231s m = 0 231s n = 0 231s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 231s if m1!=0: 231s continue 231s 231s m = drel_runtime.aug_add(m,1) 231s 231s n = drel_runtime.aug_add(n,1) 231s 231s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 231s 231s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 231s 231s while True: 231s connect = "no" 231s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 231s if m2!=m: 231s continue 231s 231s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 231s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 231s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_space_group_symop.id'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range2 = range(len(ciffile[__pycitems[0]])) 231s for ns in __loop_range2: 231s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 231s bxyz,tran = Closest( axyz,a2,ciffile) 231s 231s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 231s 231s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 231s 231s if d>dmin and d", 'SyntaxError()') 231s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 231s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 231s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 231s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 231s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 231s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 231s tok = call_errorfunc(self.errorfunc, errtoken, self) 231s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 231s r = errorfunc(token) 231s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 231s raise SyntaxError 231s None 231s Target id: _space_group.crystal_system 231s Target id: _reflns.limit_min 231s Found explicit loop category alias: t for reflns 231s Target id: _space_group_symop.rt 231s Target id: _refine_diff.density_min 231s Target id: _model_site.radius_bond 231s Found explicit loop category alias: m for model_site 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_type 231s Target id: _refine_diff.density_max 231s Target id: _atom_type.radius_contact 231s Target id: _diffrn_refln.hkl 231s Found explicit loop category alias: a for diffrn_refln 231s Target id: _cell.reciprocal_length_b 231s Target id: _cell.reciprocal_length_c 231s Target id: _diffrn_reflns.limit_min 231s Found explicit loop category alias: t for diffrn_reflns 231s Target id: _cell.orthogonal_matrix 231s Found explicit loop category alias: c for cell 231s Target id: _refln.hkl 231s Found explicit loop category alias: r for refln 231s Target id: _space_group_symop.r 231s Target id: _atom_type.key 231s Target id: _refln.a_calc 231s Target id: _refln.b_meas 231s Target id: _cell.volume 231s Found explicit loop category alias: c for cell 231s Target id: _geom_hbond.distance_da 231s Found explicit loop category alias: g for geom_hbond 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: _cell.reciprocal_vector_c 231s Found explicit loop category alias: c for cell 231s Target id: _diffrn_orient_refln.hkl 231s Found explicit loop category alias: a for diffrn_orient_refln 231s Target id: _cell.convert_uij_to_betaij 231s Found explicit loop category alias: c for cell 231s Target id: _refln.f_squared_calc 231s Target id: _atom_sites_cartn_transform.mat_12 231s Target id: _refln.f_squared_meas 231s Target id: _cell.reciprocal_vector_a 231s Found explicit loop category alias: c for cell 231s Target id: _geom_hbond.distance_ha 231s Found explicit loop category alias: g for geom_hbond 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: _cell.atomic_mass 231s Target id: _atom_sites_cartn_transform.mat_21 231s Target id: _atom_sites_cartn_transform.matrix 231s Target id: _atom_site.cartn_xyz 231s Found explicit loop category alias: a for atom_site 231s Target id: _refln.f_complex 231s Found explicit loop category alias: r for refln 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_type_scat 231s Target id: _refln.f_meas 231s Target id: _cell.vector_b 231s Target id: _atom_sites_fract_transform.vector 231s Found explicit loop category alias: t for atom_sites_fract_transform 231s Target id: _refln.intensity_calc 231s Target id: _cell.reciprocal_vector_b 231s Found explicit loop category alias: c for cell 231s Target id: _refln.sin_theta_over_lambda 231s Found explicit loop category alias: r for refln 231s Target id: _exptl_crystal_face.hkl 231s Found explicit loop category alias: f for exptl_crystal_face 231s Target id: _refln.a_meas 231s Target id: _diffrn_standard_refln.hkl 231s Found explicit loop category alias: d for diffrn_standard_refln 231s Target id: _cell.vector_c 231s Target id: _cell.metric_tensor 231s Found explicit loop category alias: c for cell 231s Target id: geom_contact 231s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 231s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_model_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range1 = range(len(ciffile[__pycitems[0]])) 231s for __pi1 in __loop_range1: 231s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 231s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 231s 231s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_model_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range2 = range(len(ciffile[__pycitems[0]])) 231s for __pi2 in __loop_range2: 231s if ciffile["_model_site.symop"][__pi2]!='1_555': 231s continue 231s 231s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 231s 231s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 231s 231s label = ciffile["_model_site.label"][__pi2] 231s 231s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_space_group_symop.id'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range3 = range(len(ciffile[__pycitems[0]])) 231s for ns in __loop_range3: 231s 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]) 231s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 231s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 231s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 231s tran = list( StarList([i,j,k])) 231s bxyz = drel_runtime.drel_add(axyz,tran) 231s 231s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 231s 231s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 231s 231s if dradc: 231s continue 231s 231s 231s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 231s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 231s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 231s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 231s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 231s 231s 231s 231s 231s 231s 231s 231s 231s 231s 231s 231s 231s Target id: _atom_sites_cartn_transform.mat_13 231s Target id: _atom_type.number_in_cell 231s Found explicit loop category alias: t for atom_type 231s Target id: _model_site.adp_eigen_system 231s Target id: _atom_site_aniso.matrix_u 231s Found explicit loop category alias: a for atom_site_aniso 231s Target id: _space_group_symop.seitz_matrix 231s Target id: _cell.reciprocal_metric_tensor 231s Found explicit loop category alias: c for cell 231s Target id: _model_site.adp_matrix_beta 231s Found explicit loop category alias: m for model_site 231s Set sub_subject to atom_site 231s Set sub_subject to space_group_symop 231s Target id: _cell.vector_a 231s Target id: _cell_measurement_refln.hkl 231s Found explicit loop category alias: c for cell_measurement_refln 231s Target id: _atom_type_scat.dispersion 231s Found explicit loop category alias: s for atom_type_scat 231s Target id: _diffrn_reflns.limit_max 231s Found explicit loop category alias: t for diffrn_reflns 231s Target id: _atom_type_scat.cromer_mann_coeffs 231s Found explicit loop category alias: t for atom_type_scat 231s Target id: _atom_sites_cartn_transform.mat_31 231s Target id: _geom_angle.value 231s Found explicit loop category alias: a for geom_angle 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: _atom_sites_cartn_transform.mat_32 231s Target id: _refine_ls.f_calc_precision 231s Target id: _refln.form_factor_table 231s Found explicit loop category alias: r for refln 231s Target id: _cell.reciprocal_angle_gamma 231s Found explicit loop category alias: c for cell 231s Target id: _refine_ls.r_factor_all 231s Target id: _model_site.type_symbol 231s Target id: _model_site.cartn_xyz 231s Found explicit loop category alias: m for model_site 231s Target id: _atom_site_aniso.type_symbol 231s Target id: _geom_contact.distance 231s Found explicit loop category alias: c for geom_contact 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: _model_site.fract_xyz 231s Found explicit loop category alias: m for model_site 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: geom_angle 231s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 231s dmin = ciffile['_geom.bond_distance_min'] 231s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_model_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range1 = range(len(ciffile[__pycitems[0]])) 231s for i in __loop_range1: 231s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 231s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_model_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range2 = range(len(ciffile[__pycitems[0]])) 231s for j in __loop_range2: 231s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 231s continue 231s 231s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 231s 231s d1 = numpy.linalg.norm( v1) 231s 231s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 231s continue 231s 231s 231s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 231s 231s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_model_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range3 = range(len(ciffile[__pycitems[0]])) 231s __loop_range3 = [a for a in __loop_range3 if a > j] 231s for k in __loop_range3: 231s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 231s continue 231s 231s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 231s 231s d2 = numpy.linalg.norm( v2) 231s 231s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 231s continue 231s 231s 231s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 231s 231s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 231s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 231s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 231s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 231s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 231s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 231s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 231s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 231s 231s 231s 231s 231s 231s 231s 231s 231s Target id: _exptl_crystal.density_diffrn 231s Target id: _geom_bond.distance 231s Found explicit loop category alias: b for geom_bond 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: _atom_site.type_symbol 231s Target id: _space_group_symop.t 231s Target id: _atom_type_scat.dispersion_imag 231s Found explicit loop category alias: q for atom_type_scat 231s Target id: _cell.reciprocal_orthogonal_matrix 231s Target id: atom_type 231s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 231s typelist = list() 231s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_atom_site.label'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range1 = range(len(ciffile[__pycitems[0]])) 231s for __pi1 in __loop_range1: 231s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 231s if type not in typelist: 231s typelist = drel_runtime.aug_append(typelist,type) 231s 231s 231s 231s for type in copy(typelist): 231s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 231s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 231s 231s 231s 231s Target id: _atom_sites_cartn_transform.mat_11 231s Target id: _geom_hbond.distance_dh 231s Found explicit loop category alias: g for geom_hbond 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Found category used as item tag: subscribing 231s Set sub_subject to atom_site 231s Target id: _atom_site_aniso.matrix_b 231s Found explicit loop category alias: a for atom_site_aniso 231s Target id: _space_group.multiplicity 231s Target id: _atom_sites_cartn_transform.mat_22 231s Target id: _cell.reciprocal_angle_alpha 231s Found explicit loop category alias: c for cell 231s Target id: _refln.d_spacing 231s 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 }"] 231s 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 }'] 231s 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 }"] 231s 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 }'] 231s 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 }"] 231s 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 }'] 231s 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 }"] 231s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 231s def AtomType (s,ciffile): 231s m = len( s) 231s n = 1 231s 231s if m>1 and s[1] not in '0123456789': 231s n = 2 231s 231s 231s if m>2 and s[2] in '+-': 231s n = 3 231s 231s 231s if m>3 and s[3] in '+-': 231s n = 4 231s 231s 231s AtomType = s[0:n] 231s 231s 231s return AtomType 231s 231s Set sub_subject to space_group_symop 231s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 231s def SymEquiv (c,x,ciffile): 231s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 231s 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)) 231s 231s 231s return SymEquiv 231s 231s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 231s def Symop (n,t,ciffile): 231s d = drel_runtime.drel_add(t,5) 231s 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])) 231s 231s 231s return Symop 231s 231s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 231s def Closest (v,w,ciffile): 231s d = numpy.subtract(v,w) 231s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 231s 231s Closest = list( [drel_runtime.drel_add(v,t),t]) 231s 231s 231s return Closest 231s 231s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 231s def SymLat (s,ciffile): 231s if s[0]==' ': 231s v = StarList([5,5,5]) 231s 231s else: 231s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 231s 231s SymLat = numpy.subtract(v,5) 231s 231s 231s return SymLat 231s 231s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 231s def SeitzFromJones (j,ciffile): 231s joneschrs = "123456xyz/,+- " 231s 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') 231s 231s axis = 0 231s 231s sign = 1 231s 231s inum = 0 231s 231s for i in range(0,numpy.subtract(len( j),1)+1,1): 231s c = j[i] 231s if c not in joneschrs: 231s print( 'illegal char in symmetry xyz') 231s 231s 231s if c==' ': 231s continue 231s 231s 231s if c==',': 231s axis = drel_runtime.aug_add(axis,1) 231s inum = 0 231s 231s sign = 1 231s 231s 231s elif c=='+': 231s sign = drel_runtime.drel_dot(+1,1) 231s 231s elif c=='-': 231s sign = drel_runtime.drel_dot(-1,1) 231s 231s elif c=='x': 231s s[axis,0] = sign 231s 231s elif c=='y': 231s s[axis,1] = sign 231s 231s elif c=='z': 231s s[axis,2] = sign 231s 231s else: 231s if inum==0: 231s m = int( c) 231s 231s if inum==1 and c!='/': 231s print( 'illegal num in symmetry xyz') 231s 231s 231s if inum==2: 231s n = int( c) 231s if n==5: 231s print( 'illegal translation in symmetry xyz') 231s 231s 231s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 231s 231s sign = 1 231s 231s 231s 231s inum = drel_runtime.aug_add(inum,1) 231s 231s 231s 231s 231s 231s SeitzFromJones = s 231s 231s 231s return SeitzFromJones 231s 231s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 231s def SymKey (s,ciffile): 231s if s=='.': 231s n = 1 231s 231s else: 231s n = int( s[0]) 231s 231s SymKey = n 231s 231s 231s return SymKey 231s 231s _cell.volume: is_value False provide_value False value '635.3' 231s CalcOldAlias target is '635.3' 231s All recursive calls will set allow_defaults to False 231s Recursion watch: call stack: ['_cell_volume'] 231s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 231s Executing function for _cell.volume: 231s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a'] 231s Aliases for _cell.vector_a: [] 231s Executing function for _cell.vector_a: 231s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 231s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 231s Executing function for _cell.orthogonal_matrix::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. 231s /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. 231s return numpy.matrix(input_arg),True 231s /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. 231s return matrix(data, dtype=dtype, copy=False) 232s . 232s _cell.length_a: is_value False provide_value True value '11.520(12)' 232s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 232s Multiply 11.52 and 0.9998942911478927 232s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 232s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 232s Executing function for _cell.reciprocal_angle_gamma: 232s _cell.angle_alpha: is_value False provide_value True value '90.00000' 232s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 232s Multiply 6.123233995736766e-17 and -0.014539825647274367 232s _cell.angle_gamma: is_value False provide_value True value '90.00000' 232s _cell.angle_alpha: is_value False provide_value True value '90.00000' 232s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 232s Multiply 1.0 and 0.9998942911478927 232s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 232s Multiply 11.518782234023725 and 1.0 232s _cell.length_a: is_value False provide_value True value '11.520(12)' 232s Multiply -1 and 11.52 232s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 232s Multiply -11.52 and 0.9998942911478927 232s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 232s Multiply -11.518782234023725 and -1.6081226496766364e-16 232s _cell.length_b: is_value False provide_value True value '11.210(11)' 232s _cell.angle_alpha: is_value False provide_value True value '90.00000' 232s Multiply 11.21 and 1.0 232s _cell.length_a: is_value False provide_value True value '11.520(12)' 232s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 232s Multiply 11.52 and -0.014539825647274367 232s _cell.length_b: is_value False provide_value True value '11.210(11)' 232s _cell.angle_alpha: is_value False provide_value True value '90.00000' 232s Multiply 11.21 and 6.123233995736766e-17 232s _cell.length_c: is_value False provide_value True value '4.920(5)' 232s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 232s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 232s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 232s Recursion watch: call stack: ['_cell_volume', '_cell.vector_b'] 232s Aliases for _cell.vector_b: [] 232s Executing function for _cell.vector_b: 232s _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]] 232s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 232s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 232s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 232s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 232s Recursion watch: call stack: ['_cell_volume', '_cell.vector_c'] 232s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 232s Executing function for _cell.vector_c: 232s _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]] 232s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 232s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 232s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 232s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 232s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 232s Set _cell_volume to derived value 635.2977003095574 232s CIF_CORE3.0.06 is a DDLm dictionary 232s Import mode All applied to following frames 233s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 233s TEMPL_ATTR1.4.08 is a DDLm dictionary 233s Import mode All applied to following frames 233s [] 233s Loopable cats:[] 233s Expansion list:{} 233s Expansion cat/obj values: {} 233s Keys for categories{} 233s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 233s COM_VAL1.4.05 is a DDLm dictionary 233s Import mode All applied to following frames 233s [] 233s Loopable cats:[] 233s Expansion list:{} 233s Expansion cat/obj values: {} 233s Keys for categories{} 233s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 233s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 233s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 233s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 233s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 233s Doing full dictionary initialisation 233s Target id: _exptl_crystal.colour 233s Target id: _atom_sites_cartn_transform.vector 233s Target id: _refln.f_squared_meas_su 233s Target id: _cell.convert_uiso_to_uij 233s Found explicit loop category alias: c for cell 233s Target id: _refln.b_calc 233s Target id: _diffrn_reflns_transf_matrix.tij 233s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 233s Target id: _atom_site.tensor_beta 233s Found explicit loop category alias: a for atom_site 233s Target id: _atom_type_scat.dispersion_real 233s Found explicit loop category alias: q for atom_type_scat 233s Target id: _cell.reciprocal_angle_beta 233s Found explicit loop category alias: c for cell 233s Target id: _refln.f_calc 233s Target id: _diffrn_orient_matrix.ubij 233s Found explicit loop category alias: o for diffrn_orient_matrix 233s Target id: _display_colour.rgb 233s Found explicit loop category alias: c for display_colour 233s Target id: _atom_sites_fract_transform.matrix 233s Found explicit loop category alias: a for atom_sites_fract_transform 233s Target id: _reflns_shell.d_res_limits 233s Found explicit loop category alias: s for reflns_shell 233s Target id: _atom_sites_cartn_transform.mat_33 233s Target id: _cell.reciprocal_length_a 233s Target id: _model_site.radius_contact 233s Found explicit loop category alias: m for model_site 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_type 233s Target id: _exptl_crystal.f_000 233s Target id: geom_bond 233s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 233s dmin = ciffile['_geom.bond_distance_min'] 233s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 233s print('names in cat = %s' % repr(__pyallitems)) 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('names in cat -> %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_model_site.label'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range1 = range(len(ciffile[__pycitems[0]])) 233s for i in __loop_range1: 233s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 233s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 233s print('names in cat = %s' % repr(__pyallitems)) 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('names in cat -> %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_model_site.label'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range2 = range(len(ciffile[__pycitems[0]])) 233s for j in __loop_range2: 233s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 233s continue 233s 233s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 233s 233s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 233s continue 233s 233s 233s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 233s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 233s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 233s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 233s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 233s 233s 233s 233s 233s 233s 233s Target id: _space_group_symop.id 233s Target id: _refln.f_meas_su 233s Target id: _reflns.limit_max 233s Found explicit loop category alias: t for reflns 233s Target id: _geom_hbond.angle_dha 233s Found explicit loop category alias: a for geom_hbond 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_site 233s Target id: _refln.phase_calc 233s Target id: model_site 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_type 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_type 233s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 233s atomlist = list() 233s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 233s print('names in cat = %s' % repr(__pyallitems)) 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('names in cat -> %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_atom_site.label'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range1 = range(len(ciffile[__pycitems[0]])) 233s for __pi1 in __loop_range1: 233s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 233s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 233s 233s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 233s 233s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 233s 233s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 233s 233s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 233s 233s 233s molelist = list() 233s dmin = ciffile['_geom.bond_distance_min'] 233s m = 0 233s n = 0 233s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 233s if m1!=0: 233s continue 233s 233s m = drel_runtime.aug_add(m,1) 233s 233s n = drel_runtime.aug_add(n,1) 233s 233s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 233s 233s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 233s 233s while True: 233s connect = "no" 233s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 233s if m2!=m: 233s continue 233s 233s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 233s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 233s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 233s print('names in cat = %s' % repr(__pyallitems)) 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('names in cat -> %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_space_group_symop.id'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range2 = range(len(ciffile[__pycitems[0]])) 233s for ns in __loop_range2: 233s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 233s bxyz,tran = Closest( axyz,a2,ciffile) 233s 233s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 233s 233s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 233s 233s if d>dmin and d", 'SyntaxError()') 233s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 233s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 233s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 233s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 233s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 233s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 233s tok = call_errorfunc(self.errorfunc, errtoken, self) 233s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 233s r = errorfunc(token) 233s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 233s raise SyntaxError 233s None 233s Target id: _space_group.crystal_system 233s Target id: _reflns.limit_min 233s Found explicit loop category alias: t for reflns 233s Target id: _space_group_symop.rt 233s Target id: _refine_diff.density_min 233s Target id: _model_site.radius_bond 233s Found explicit loop category alias: m for model_site 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_type 233s Target id: _refine_diff.density_max 233s Target id: _atom_type.radius_contact 233s Target id: _diffrn_refln.hkl 233s Found explicit loop category alias: a for diffrn_refln 233s Target id: _cell.reciprocal_length_b 233s Target id: _cell.reciprocal_length_c 233s Target id: _diffrn_reflns.limit_min 233s Found explicit loop category alias: t for diffrn_reflns 233s Target id: _cell.orthogonal_matrix 233s Found explicit loop category alias: c for cell 233s Target id: _refln.hkl 233s Found explicit loop category alias: r for refln 233s Target id: _space_group_symop.r 233s Target id: _atom_type.key 233s Target id: _refln.a_calc 233s Target id: _refln.b_meas 233s Target id: _cell.volume 233s Found explicit loop category alias: c for cell 233s Target id: _geom_hbond.distance_da 233s Found explicit loop category alias: g for geom_hbond 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_site 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_site 233s Target id: _cell.reciprocal_vector_c 233s Found explicit loop category alias: c for cell 233s Target id: _diffrn_orient_refln.hkl 233s Found explicit loop category alias: a for diffrn_orient_refln 233s Target id: _cell.convert_uij_to_betaij 233s Found explicit loop category alias: c for cell 233s Target id: _refln.f_squared_calc 233s Target id: _atom_sites_cartn_transform.mat_12 233s Target id: _refln.f_squared_meas 233s Target id: _cell.reciprocal_vector_a 233s Found explicit loop category alias: c for cell 233s Target id: _geom_hbond.distance_ha 233s Found explicit loop category alias: g for geom_hbond 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_site 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_site 233s Target id: _cell.atomic_mass 233s Target id: _atom_sites_cartn_transform.mat_21 233s Target id: _atom_sites_cartn_transform.matrix 233s Target id: _atom_site.cartn_xyz 233s Found explicit loop category alias: a for atom_site 233s Target id: _refln.f_complex 233s Found explicit loop category alias: r for refln 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_type_scat 233s Target id: _refln.f_meas 233s Target id: _cell.vector_b 233s Target id: _atom_sites_fract_transform.vector 233s Found explicit loop category alias: t for atom_sites_fract_transform 233s Target id: _refln.intensity_calc 233s Target id: _cell.reciprocal_vector_b 233s Found explicit loop category alias: c for cell 233s Target id: _refln.sin_theta_over_lambda 233s Found explicit loop category alias: r for refln 233s Target id: _exptl_crystal_face.hkl 233s Found explicit loop category alias: f for exptl_crystal_face 233s Target id: _refln.a_meas 233s Target id: _diffrn_standard_refln.hkl 233s Found explicit loop category alias: d for diffrn_standard_refln 233s Target id: _cell.vector_c 233s Target id: _cell.metric_tensor 233s Found explicit loop category alias: c for cell 233s Target id: geom_contact 233s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 233s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 233s print('names in cat = %s' % repr(__pyallitems)) 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('names in cat -> %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_model_site.label'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range1 = range(len(ciffile[__pycitems[0]])) 233s for __pi1 in __loop_range1: 233s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 233s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 233s 233s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 233s print('names in cat = %s' % repr(__pyallitems)) 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('names in cat -> %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_model_site.label'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range2 = range(len(ciffile[__pycitems[0]])) 233s for __pi2 in __loop_range2: 233s if ciffile["_model_site.symop"][__pi2]!='1_555': 233s continue 233s 233s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 233s 233s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 233s 233s label = ciffile["_model_site.label"][__pi2] 233s 233s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 233s print('names in cat = %s' % repr(__pyallitems)) 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('names in cat -> %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_space_group_symop.id'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range3 = range(len(ciffile[__pycitems[0]])) 233s for ns in __loop_range3: 233s 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]) 233s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 233s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 233s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 233s tran = list( StarList([i,j,k])) 233s bxyz = drel_runtime.drel_add(axyz,tran) 233s 233s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 233s 233s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 233s 233s if dradc: 233s continue 233s 233s 233s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 233s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 233s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 233s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 233s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 233s 233s 233s 233s 233s 233s 233s 233s 233s 233s 233s 233s 233s Target id: _atom_sites_cartn_transform.mat_13 233s Target id: _atom_type.number_in_cell 233s Found explicit loop category alias: t for atom_type 233s Target id: _model_site.adp_eigen_system 233s Target id: _atom_site_aniso.matrix_u 233s Found explicit loop category alias: a for atom_site_aniso 233s Target id: _space_group_symop.seitz_matrix 233s Target id: _cell.reciprocal_metric_tensor 233s Found explicit loop category alias: c for cell 233s Target id: _model_site.adp_matrix_beta 233s Found explicit loop category alias: m for model_site 233s Set sub_subject to atom_site 233s Set sub_subject to space_group_symop 233s Target id: _cell.vector_a 233s Target id: _cell_measurement_refln.hkl 233s Found explicit loop category alias: c for cell_measurement_refln 233s Target id: _atom_type_scat.dispersion 233s Found explicit loop category alias: s for atom_type_scat 233s Target id: _diffrn_reflns.limit_max 233s Found explicit loop category alias: t for diffrn_reflns 233s Target id: _atom_type_scat.cromer_mann_coeffs 233s Found explicit loop category alias: t for atom_type_scat 233s Target id: _atom_sites_cartn_transform.mat_31 233s Target id: _geom_angle.value 233s Found explicit loop category alias: a for geom_angle 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_site 233s Target id: _atom_sites_cartn_transform.mat_32 233s Target id: _refine_ls.f_calc_precision 233s Target id: _refln.form_factor_table 233s Found explicit loop category alias: r for refln 233s Target id: _cell.reciprocal_angle_gamma 233s Found explicit loop category alias: c for cell 233s Target id: _refine_ls.r_factor_all 233s Target id: _model_site.type_symbol 233s Target id: _model_site.cartn_xyz 233s Found explicit loop category alias: m for model_site 233s Target id: _atom_site_aniso.type_symbol 233s Target id: _geom_contact.distance 233s Found explicit loop category alias: c for geom_contact 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_site 233s Target id: _model_site.fract_xyz 233s Found explicit loop category alias: m for model_site 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_site 233s Target id: geom_angle 233s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 233s dmin = ciffile['_geom.bond_distance_min'] 233s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 233s print('names in cat = %s' % repr(__pyallitems)) 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('names in cat -> %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_model_site.label'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range1 = range(len(ciffile[__pycitems[0]])) 233s for i in __loop_range1: 233s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 233s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 233s print('names in cat = %s' % repr(__pyallitems)) 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('names in cat -> %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_model_site.label'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range2 = range(len(ciffile[__pycitems[0]])) 233s for j in __loop_range2: 233s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 233s continue 233s 233s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 233s 233s d1 = numpy.linalg.norm( v1) 233s 233s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 233s continue 233s 233s 233s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 233s 233s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 233s print('names in cat = %s' % repr(__pyallitems)) 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('names in cat -> %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_model_site.label'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range3 = range(len(ciffile[__pycitems[0]])) 233s __loop_range3 = [a for a in __loop_range3 if a > j] 233s for k in __loop_range3: 233s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 233s continue 233s 233s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 233s 233s d2 = numpy.linalg.norm( v2) 233s 233s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 233s continue 233s 233s 233s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 233s 233s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 233s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 233s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 233s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 233s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 233s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 233s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 233s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 233s 233s 233s 233s 233s 233s 233s 233s 233s Target id: _exptl_crystal.density_diffrn 233s Target id: _geom_bond.distance 233s Found explicit loop category alias: b for geom_bond 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_site 233s Target id: _atom_site.type_symbol 233s Target id: _space_group_symop.t 233s Target id: _atom_type_scat.dispersion_imag 233s Found explicit loop category alias: q for atom_type_scat 233s Target id: _cell.reciprocal_orthogonal_matrix 233s Target id: atom_type 233s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 233s typelist = list() 233s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 233s print('names in cat = %s' % repr(__pyallitems)) 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('names in cat -> %s' % repr(__pycitems)) 233s if len(__pycitems)==0: 233s __pydummy = ciffile['_atom_site.label'] 233s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 233s print('After category creation, names in cat ->' + repr(__pycitems)) 233s 233s __loop_range1 = range(len(ciffile[__pycitems[0]])) 233s for __pi1 in __loop_range1: 233s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 233s if type not in typelist: 233s typelist = drel_runtime.aug_append(typelist,type) 233s 233s 233s 233s for type in copy(typelist): 233s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 233s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 233s 233s 233s 233s Target id: _atom_sites_cartn_transform.mat_11 233s Target id: _geom_hbond.distance_dh 233s Found explicit loop category alias: g for geom_hbond 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_site 233s Found category used as item tag: subscribing 233s Set sub_subject to atom_site 233s Target id: _atom_site_aniso.matrix_b 233s Found explicit loop category alias: a for atom_site_aniso 233s Target id: _space_group.multiplicity 233s Target id: _atom_sites_cartn_transform.mat_22 233s Target id: _cell.reciprocal_angle_alpha 233s Found explicit loop category alias: c for cell 233s Target id: _refln.d_spacing 233s 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 }"] 233s 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 }'] 233s 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 }"] 233s 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 }'] 233s 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 }"] 233s 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 }'] 233s 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 }"] 233s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 233s def AtomType (s,ciffile): 233s m = len( s) 233s n = 1 233s 233s if m>1 and s[1] not in '0123456789': 233s n = 2 233s 233s 233s if m>2 and s[2] in '+-': 233s n = 3 233s 233s 233s if m>3 and s[3] in '+-': 233s n = 4 233s 233s 233s AtomType = s[0:n] 233s 233s 233s return AtomType 233s 233s Set sub_subject to space_group_symop 233s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 233s def SymEquiv (c,x,ciffile): 233s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 233s 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)) 233s 233s 233s return SymEquiv 233s 233s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 233s def Symop (n,t,ciffile): 233s d = drel_runtime.drel_add(t,5) 233s 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])) 233s 233s 233s return Symop 233s 233s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 233s def Closest (v,w,ciffile): 233s d = numpy.subtract(v,w) 233s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 233s 233s Closest = list( [drel_runtime.drel_add(v,t),t]) 233s 233s 233s return Closest 233s 233s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 233s def SymLat (s,ciffile): 233s if s[0]==' ': 233s v = StarList([5,5,5]) 233s 233s else: 233s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 233s 233s SymLat = numpy.subtract(v,5) 233s 233s 233s return SymLat 233s 233s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 233s def SeitzFromJones (j,ciffile): 233s joneschrs = "123456xyz/,+- " 233s 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') 233s 233s axis = 0 233s 233s sign = 1 233s 233s inum = 0 233s 233s for i in range(0,numpy.subtract(len( j),1)+1,1): 233s c = j[i] 233s if c not in joneschrs: 233s print( 'illegal char in symmetry xyz') 233s 233s 233s if c==' ': 233s continue 233s 233s 233s if c==',': 233s axis = drel_runtime.aug_add(axis,1) 233s inum = 0 233s 233s sign = 1 233s 233s 233s elif c=='+': 233s sign = drel_runtime.drel_dot(+1,1) 233s 233s elif c=='-': 233s sign = drel_runtime.drel_dot(-1,1) 233s 233s elif c=='x': 233s s[axis,0] = sign 233s 233s elif c=='y': 233s s[axis,1] = sign 233s 233s elif c=='z': 233s s[axis,2] = sign 233s 233s else: 233s if inum==0: 233s m = int( c) 233s 233s if inum==1 and c!='/': 233s print( 'illegal num in symmetry xyz') 233s 233s 233s if inum==2: 233s n = int( c) 233s if n==5: 233s print( 'illegal translation in symmetry xyz') 233s 233s 233s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 233s 233s sign = 1 233s 233s 233s 233s inum = drel_runtime.aug_add(inum,1) 233s 233s 233s 233s 233s 233s SeitzFromJones = s 233s 233s 233s return SeitzFromJones 233s 233s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 233s def SymKey (s,ciffile): 233s if s=='.': 233s n = 1 233s 233s else: 233s n = int( s[0]) 233s 233s SymKey = n 233s 233s 233s return SymKey 233s 233s All recursive calls will set allow_defaults to False 233s Recursion watch: call stack: ['model_site'] 233s Aliases for model_site: [] 233s **Tried pullbacks, obtained for MODEL {} 233s Executing function for model_site: 233s names in cat = {'_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_x', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site.disorder_assembly', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.description', '_atom_site_aniso.B_22_su'} 233s names in cat -> ['_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13'] 233s _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'] 233s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 233s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 233s Executing function for _atom_site.fract_xyz: 233s _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)'] 233s _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)'] 233s _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)'] 233s Function passed variables 0.5505 0.6374 0.1605 233s Function passed variables 0.4009 0.5162 0.229 233s Function passed variables 0.2501 0.5707 0.6014 233s Function passed variables 0.417 0.693 0.4954 233s Function passed variables 0.3145 0.6704 0.6425 233s Function passed variables 0.2789 0.7488 0.8378 233s Function passed variables 0.3417 0.8529 0.8859 233s Function passed variables 0.4445 0.8778 0.7425 233s Function passed variables 0.4797 0.7975 0.5487 233s Function passed variables 0.4549 0.6092 0.2873 233s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.adp_type'] 233s _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)'] 233s _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]] 233s 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']} 233s 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]] 233s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix'] 233s Aliases for _atom_sites_cartn_transform.matrix: [] 233s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 233s Executing function for _atom_sites_cartn_transform.matrix: 233s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11'] 233s Aliases for _atom_sites_cartn_transform.mat_11: [] 233s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 233s Executing function for _atom_sites_cartn_transform.mat_11: 233s _cell.length_a: is_value False provide_value True value '11.520(12)' 233s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 233s Multiply 11.52 and 0.9998942911478927 233s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma'] 233s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 233s Executing function for _cell.reciprocal_angle_gamma: 233s _cell.angle_alpha: is_value False provide_value True value '90.00000' 233s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 233s Multiply 6.123233995736766e-17 and -0.014539825647274367 233s _cell.angle_gamma: is_value False provide_value True value '90.00000' 233s _cell.angle_alpha: is_value False provide_value True value '90.00000' 233s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 233s Multiply 1.0 and 0.9998942911478927 233s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 233s Multiply 11.518782234023725 and 1.0 233s Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725 233s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12'] 233s Aliases for _atom_sites_cartn_transform.mat_12: [] 233s Executing function for _atom_sites_cartn_transform.mat_12: 233s Set _atom_sites_cartn_transform.mat_12 to derived value 0.0 233s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13'] 233s Aliases for _atom_sites_cartn_transform.mat_13: [] 233s Executing function for _atom_sites_cartn_transform.mat_13: 233s Set _atom_sites_cartn_transform.mat_13 to derived value 0.0 233s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21'] 233s Aliases for _atom_sites_cartn_transform.mat_21: [] 233s Executing function for _atom_sites_cartn_transform.mat_21: 233s _cell.length_a: is_value False provide_value True value '11.520(12)' 233s Multiply -1 and 11.52 233s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 233s Multiply -11.52 and 0.9998942911478927 233s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 233s Multiply -11.518782234023725 and -1.6081226496766364e-16 233s Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15 233s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22'] 233s Aliases for _atom_sites_cartn_transform.mat_22: [] 233s Executing function for _atom_sites_cartn_transform.mat_22: 233s _cell.length_b: is_value False provide_value True value '11.210(11)' 233s _cell.angle_alpha: is_value False provide_value True value '90.00000' 233s Multiply 11.21 and 1.0 233s Set _atom_sites_cartn_transform.mat_22 to derived value 11.21 233s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23'] 233s Aliases for _atom_sites_cartn_transform.mat_23: [] 233s Executing function for _atom_sites_cartn_transform.mat_23: 233s Set _atom_sites_cartn_transform.mat_23 to derived value 0.0 233s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31'] 233s Aliases for _atom_sites_cartn_transform.mat_31: [] 233s Executing function for _atom_sites_cartn_transform.mat_31: 233s _cell.length_a: is_value False provide_value True value '11.520(12)' 233s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 233s Multiply 11.52 and -0.014539825647274367 233s Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007 233s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32'] 233s Aliases for _atom_sites_cartn_transform.mat_32: [] 233s Executing function for _atom_sites_cartn_transform.mat_32: 233s _cell.length_b: is_value False provide_value True value '11.210(11)' 233s _cell.angle_alpha: is_value False provide_value True value '90.00000' 233s Multiply 11.21 and 6.123233995736766e-17 233s Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16 233s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33'] 233s Aliases for _atom_sites_cartn_transform.mat_33: [] 233s Executing function for _atom_sites_cartn_transform.mat_33: 233s _cell.length_c: is_value False provide_value True value '4.920(5)' 233s Set _atom_sites_cartn_transform.mat_33 to derived value 4.92 233s 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]] 233s 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] 233s Recursion watch: call stack: ['model_site', '_atom_site.type_symbol'] 233s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 233s Executing function for _atom_site.type_symbol: 233s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 233s Function passed variables 'o1' 233s Function passed variables 'o2' 233s Function passed variables 'o3' 233s Function passed variables 'c1' 233s Function passed variables 'c2' 233s Function passed variables 'c3' 233s Function passed variables 'c4' 233s Function passed variables 'c5' 233s Function passed variables 'c6' 233s Function passed variables 'c7' 233s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.adp_type'] 233s _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]] 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s 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']} 233s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s Keyed packet: ['o', 0, 15.999, 12.0] 233s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 233s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 233s _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'] 233s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 233s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 233s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 233s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 233s Derivation of _atom_type.radius_bond failed, None returned 233s Warning: no way of deriving item model_site, allow_defaults is False 233s All recursive calls will set allow_defaults to True 233s Recursion watch: call stack: ['model_site'] 233s Aliases for model_site: [] 233s **Tried pullbacks, obtained for MODEL {} 233s Executing function for model_site: 233s names in cat = {'_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_x', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site.disorder_assembly', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.description', '_atom_site_aniso.B_22_su'} 233s names in cat -> ['_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13'] 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _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]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s Keyed packet: ['o', 0, 15.999, 12.0] 233s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 233s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 233s _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'] 233s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 233s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 233s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 233s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type.oxidation_number'] 233s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s 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']} 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74] 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s Keyed packet: ['o', 0, 15.999, 12.0, 0.74] 233s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 233s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 233s _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'] 233s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 233s Recursion watch: call stack: ['model_site', '_atom_type.radius_contact'] 233s Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])] 233s Executing function for _atom_type.radius_contact: 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s Function passed variables 0.74 233s Function passed variables 0.77 233s Function passed variables 0.37 233s Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.symbol', '_atom_type.oxidation_number'] 233s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 233s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 233s 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']} 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 233s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 233s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 233s _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]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 233s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 233s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 233s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 233s _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'] 233s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 233s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 233s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 233s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 233s _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'] 233s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 233s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 233s _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]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 233s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 233s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 233s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 233s _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'] 233s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 233s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 233s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 233s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 233s _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'] 233s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 233s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 233s _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]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 233s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 233s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 233s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 233s _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'] 233s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 233s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 233s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 233s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 233s _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'] 233s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 233s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 233s _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]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 233s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 233s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 233s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 233s _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'] 233s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 233s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 233s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 233s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 233s _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'] 233s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 233s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 233s _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]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 233s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 233s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 233s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 233s _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'] 233s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 233s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 233s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 233s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 233s _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'] 233s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 233s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 233s _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]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 233s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 233s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 233s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 233s _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'] 233s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 233s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 233s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 233s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 233s _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'] 233s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 233s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 233s _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]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 233s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 233s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 233s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 233s _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'] 233s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 233s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 233s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 233s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 233s _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'] 233s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 233s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 233s _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]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 233s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 233s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 233s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 233s _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'] 233s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 233s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 233s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 233s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 233s _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'] 233s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 233s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 233s _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. 233s 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 233s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 233s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 233s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 233s _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'] 233s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 233s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 233s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 233s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 233s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 233s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 233s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 233s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 233s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 233s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 233s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 233s _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'] 233s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 233s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 233s Recursion watch: call stack: ['model_site', '_geom.bond_distance_min'] 233s Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])] 233s **Tried pullbacks, obtained for geom {} 233s Set _geom.bond_distance_min to derived value 0.2 233s 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]] 233s Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr'] 233s Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])] 233s Set _geom.bond_distance_incr to derived value 0.2 233s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 233s names in cat -> ['_space_group_symop.operation_xyz'] 233s _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'] 233s Recursion watch: call stack: ['model_site', '_space_group_symop.r'] 233s Aliases for _space_group_symop.r: [] 233s Executing function for _space_group_symop.r: 233s Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 233s Aliases for _space_group_symop.seitz_matrix: [] 233s Executing function for _space_group_symop.seitz_matrix: 233s _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'] 233s Function passed variables '+x,+y,+z' 233s Multiply 1 and 1 233s Multiply 1 and 1 233s Multiply 1 and 1 233s Function passed variables '1/2-x,1/2+y,-z' 233s Multiply 1 and 1 233s Multiply -1 and 1 233s Multiply 1 and 1 233s Multiply 1 and 1 233s Multiply -1 and 1 233s Function passed variables '-x,-y,-z' 233s Multiply -1 and 1 233s Multiply -1 and 1 233s Multiply -1 and 1 233s Function passed variables '1/2+x,1/2-y,+z' 233s Multiply 1 and 1 233s Multiply 1 and 1 233s Multiply 1 and 1 233s Multiply -1 and 1 233s Multiply 1 and 1 233s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 233s _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'] 233s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 233s 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']} 233s 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]]] 233s 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]] 233s 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]] 233s 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]] 233s 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]] 233s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 233s _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'] 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s 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']} 233s 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]]] 233s 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]) 233s Recursion watch: call stack: ['model_site', '_space_group_symop.t'] 233s Aliases for _space_group_symop.t: [] 233s Executing function for _space_group_symop.t: 233s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 233s Function passed variables array([[1., 0., 0., 0.], 233s [0., 1., 0., 0.], 233s [0., 0., 1., 0.], 233s [0., 0., 0., 1.]]) 233s Function passed variables array([[-1. , 0. , 0. , 0.5], 233s [ 0. , 1. , 0. , 0.5], 233s [ 0. , 0. , -1. , 0. ], 233s [ 0. , 0. , 0. , 1. ]]) 233s Function passed variables array([[-1., 0., 0., 0.], 233s [ 0., -1., 0., 0.], 233s [ 0., 0., -1., 0.], 233s [ 0., 0., 0., 1.]]) 233s Function passed variables array([[ 1. , 0. , 0. , 0.5], 233s [ 0. , -1. , 0. , 0.5], 233s [ 0. , 0. , 1. , 0. ], 233s [ 0. , 0. , 0. , 1. ]]) 233s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 233s _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]]] 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s 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']} 233s 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]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[-1., 0., 0.], 233s [ 0., 1., 0.], 233s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[-1., 0., 0.], 233s [ 0., -1., 0.], 233s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[ 1., 0., 0.], 233s [ 0., -1., 0.], 233s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 233s _geom.bond_distance_incr: is_value True provide_value True value 0.2 233s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 233s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 233s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[1., 0., 0.], 233s [0., 1., 0.], 233s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[-1., 0., 0.], 233s [ 0., 1., 0.], 233s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[-1., 0., 0.], 233s [ 0., -1., 0.], 233s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[ 1., 0., 0.], 233s [ 0., -1., 0.], 233s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 233s _geom.bond_distance_incr: is_value True provide_value True value 0.2 233s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 233s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 233s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[1., 0., 0.], 233s [0., 1., 0.], 233s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[-1., 0., 0.], 233s [ 0., 1., 0.], 233s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[-1., 0., 0.], 233s [ 0., -1., 0.], 233s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[ 1., 0., 0.], 233s [ 0., -1., 0.], 233s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 233s _geom.bond_distance_incr: is_value True provide_value True value 0.2 233s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 233s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 233s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[1., 0., 0.], 233s [0., 1., 0.], 233s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[-1., 0., 0.], 233s [ 0., 1., 0.], 233s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[-1., 0., 0.], 233s [ 0., -1., 0.], 233s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[ 1., 0., 0.], 233s [ 0., -1., 0.], 233s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 233s _geom.bond_distance_incr: is_value True provide_value True value 0.2 233s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 233s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 233s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[1., 0., 0.], 233s [0., 1., 0.], 233s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[-1., 0., 0.], 233s [ 0., 1., 0.], 233s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[-1., 0., 0.], 233s [ 0., -1., 0.], 233s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[ 1., 0., 0.], 233s [ 0., -1., 0.], 233s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 233s _geom.bond_distance_incr: is_value True provide_value True value 0.2 233s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 233s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 233s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[1., 0., 0.], 233s [0., 1., 0.], 233s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[-1., 0., 0.], 233s [ 0., 1., 0.], 233s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[-1., 0., 0.], 233s [ 0., -1., 0.], 233s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[ 1., 0., 0.], 233s [ 0., -1., 0.], 233s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 233s _geom.bond_distance_incr: is_value True provide_value True value 0.2 233s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 233s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 233s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[1., 0., 0.], 233s [0., 1., 0.], 233s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[-1., 0., 0.], 233s [ 0., 1., 0.], 233s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[-1., 0., 0.], 233s [ 0., -1., 0.], 233s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[ 1., 0., 0.], 233s [ 0., -1., 0.], 233s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 233s _geom.bond_distance_incr: is_value True provide_value True value 0.2 233s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 233s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 233s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[1., 0., 0.], 233s [0., 1., 0.], 233s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[-1., 0., 0.], 233s [ 0., 1., 0.], 233s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[-1., 0., 0.], 233s [ 0., -1., 0.], 233s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[ 1., 0., 0.], 233s [ 0., -1., 0.], 233s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 233s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 233s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 233s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 233s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 233s _geom.bond_distance_incr: is_value True provide_value True value 0.2 233s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 233s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 233s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 233s Multiply array([[1., 0., 0.], 233s [0., 1., 0.], 233s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 233s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s 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]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s 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]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s 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]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s 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]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s 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]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s 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]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s 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]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s 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]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s 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]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 234s 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]] 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s 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]] 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s 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]] 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s 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]] 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 234s 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]] 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 234s 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]] 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 234s 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]] 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[1., 0., 0.], 234s [0., 1., 0.], 234s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., 1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[-1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 234s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 234s Multiply array([[ 1., 0., 0.], 234s [ 0., -1., 0.], 234s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 234s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 234s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 234s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 234s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 234s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 234s _geom.bond_distance_incr: is_value True provide_value True value 0.2 234s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 234s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 234s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.2499, 1.0707, 0.3986]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.7499, 0.4293, 0.3986]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.7501, 0.9293, 0.6014]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.083 , 1.193 , 0.5046]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.583 , 1.307 , 0.5046]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.917 , 0.807 , 0.4954]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.1855, 1.1704, 0.3575]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.6855, 1.3296, 0.3575]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.8145, 0.8296, 0.6425]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.2211, 1.2488, 1.1622]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.7211, 1.2512, 1.1622]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.7789, 0.7512, 0.8378]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.1583, 1.3529, 1.1141]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.6583, 1.1471, 1.1141]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.8417, 0.6471, 0.8859]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.0555, 1.3778, 0.2575]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.5555, 1.1222, 0.2575]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.9445, 0.6222, 0.7425]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.0203, 1.2975, 0.4513]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.5203, 1.2025, 0.4513]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.9797, 0.7025, 0.5487]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.0451, 1.1092, 0.7127]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.5451, 0.3908, 0.7127]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.9549, 0.8908, 0.2873]) 235s 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]] 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.9495, 1.1374, 0.8395]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.4495, 0.3626, 0.8395]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([1.0505, 0.8626, 0.1605]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.0991, 1.0162, 0.771 ]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.5991, 0.4838, 0.771 ]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.9009, 0.9838, 0.229 ]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.2499, 1.0707, 0.3986]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.7499, 0.4293, 0.3986]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.7501, 0.9293, 0.6014]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.083 , 1.193 , 0.5046]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.583 , 0.307 , 0.5046]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.917 , 0.807 , 0.4954]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.1855, 1.1704, 0.3575]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.6855, 0.3296, 0.3575]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.8145, 0.8296, 0.6425]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.2211, 1.2488, 0.1622]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.7211, 1.2512, 0.1622]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.7789, 0.7512, 0.8378]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.1583, 1.3529, 0.1141]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.6583, 1.1471, 0.1141]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.8417, 0.6471, 0.8859]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.0555, 1.3778, 0.2575]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.5555, 1.1222, 0.2575]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.9445, 0.6222, 0.7425]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.0203, 1.2975, 0.4513]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.5203, 1.2025, 0.4513]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.9797, 0.7025, 0.5487]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.0451, 1.1092, 0.7127]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.5451, 0.3908, 0.7127]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.9549, 0.8908, 0.2873]) 235s 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]] 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([ 0.9495, 1.1374, -0.1605]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([ 0.4495, 0.3626, -0.1605]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([1.0505, 0.8626, 0.1605]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.0991, 1.0162, 0.771 ]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.5991, 0.4838, 0.771 ]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.9009, 0.9838, 0.229 ]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.2499, 1.0707, 0.3986]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.7499, 0.4293, 0.3986]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.7501, 0.9293, 0.6014]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.083 , 1.193 , 0.5046]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.583 , 0.307 , 0.5046]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.917 , 0.807 , 0.4954]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.1855, 1.1704, 0.3575]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.6855, 0.3296, 0.3575]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.8145, 0.8296, 0.6425]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.2211, 1.2488, 0.1622]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.7211, 0.2512, 0.1622]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.7789, 0.7512, 0.8378]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.1583, 1.3529, 0.1141]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.6583, 0.1471, 0.1141]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.8417, 0.6471, 0.8859]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.0555, 1.3778, 0.2575]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.5555, 0.1222, 0.2575]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.9445, 0.6222, 0.7425]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.0203, 1.2975, 0.4513]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.5203, 0.2025, 0.4513]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.9797, 0.7025, 0.5487]) 235s _geom.bond_distance_incr: is_value True provide_value True value 0.2 235s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 235s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 235s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[1., 0., 0.], 235s [0., 1., 0.], 235s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., 1., 0.], 235s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.0451, 1.1092, 0.7127]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[-1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.5451, 0.3908, 0.7127]) 235s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 235s Multiply array([[ 1., 0., 0.], 235s [ 0., -1., 0.], 235s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 235s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 235s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-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 array([0.9549, 0.8908, 0.2873]) 235s Adding _model_site.label, found pre-existing names: [] 235s _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'] 235s _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'] 235s _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'] 235s 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']} 235s Adding _model_site.symop, found pre-existing names: ['_model_site.label'] 235s _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'] 235s _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'] 235s 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']} 235s Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label'] 235s _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'] 235s _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]] 235s 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']} 235s Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label', '_model_site.fract_xyz'] 235s _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'] 235s _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, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 235s 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']} 235s Adding _model_site.radius_bond, found pre-existing names: ['_model_site.symop', '_model_site.label', '_model_site.cartn_xyz', '_model_site.fract_xyz'] 235s _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'] 235s _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] 235s 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']} 235s Adding _model_site.radius_contact, found pre-existing names: ['_model_site.symop', '_model_site.radius_bond', '_model_site.label', '_model_site.cartn_xyz', '_model_site.fract_xyz'] 235s _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'] 235s _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] 235s 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']} 235s Adding _model_site.index, found pre-existing names: ['_model_site.radius_contact', '_model_site.symop', '_model_site.radius_bond', '_model_site.label', '_model_site.cartn_xyz', '_model_site.fract_xyz'] 235s _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] 235s 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 235s _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] 235s 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']} 235s Adding _model_site.mole_index, found pre-existing names: ['_model_site.radius_contact', '_model_site.symop', '_model_site.radius_bond', '_model_site.label', '_model_site.cartn_xyz', '_model_site.fract_xyz', '_model_site.index'] 235s _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] 235s 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 235s _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] 235s 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']} 235s Fixing item order for [] 235s 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]} 235s **Updated block: 235s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 235s _chemical_formula.weight: is_value False provide_value False value '132.07' 235s _space_group.crystal_system: is_value False provide_value False value 'monoclinic' 235s _space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1' 235s _space_group.name_hall: is_value False provide_value False value '-p_2yab' 235s _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'] 235s _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]]] 235s _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]]] 235s _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]] 235s _cell.length_a: is_value False provide_value False value '11.520(12)' 235s _cell.length_b: is_value False provide_value False value '11.210(11)' 235s _cell.length_c: is_value False provide_value False value '4.920(5)' 235s _cell.angle_alpha: is_value False provide_value False value '90.00000' 235s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 235s _cell.angle_gamma: is_value False provide_value False value '90.00000' 235s _cell.volume: is_value False provide_value False value '635.3' 235s _cell.formula_units_z: is_value False provide_value False value '4' 235s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 235s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 235s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 235s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 235s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 235s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 235s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 235s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 235s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 235s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 235s Turning [0.74, 0.77, 0.37] into string 235s _atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62] 235s Turning [1.99, 2.02, 1.62] into string 235s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 235s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 235s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 235s _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'] 235s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _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)'] 235s _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)'] 235s _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)'] 235s _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)'] 235s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 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 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]] 235s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 235s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 235s _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)'] 235s _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)'] 235s _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)'] 235s _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)'] 235s _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)'] 235s _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)'] 235s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 235s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 235s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 235s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 235s _refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 235s _cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001 235s Turning 90.00000000000001 into string 235s _atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725 235s Turning 11.518782234023725 into string 235s _atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0 235s Turning 0.0 into string 235s _atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0 235s Turning 0.0 into string 235s _atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15 235s Turning 1.8523614607226397e-15 into string 235s _atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21 235s Turning 11.21 into string 235s _atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0 235s Turning 0.0 into string 235s _atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007 235s Turning -0.1674987914566007 into string 235s _atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16 235s Turning 6.864145309220915e-16 into string 235s _atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92 235s Turning 4.92 into string 235s _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]] 235s _geom.bond_distance_min: is_value True provide_value False value 0.2 235s Turning 0.2 into string 235s _geom.bond_distance_incr: is_value True provide_value False value 0.2 235s Turning 0.2 into string 235s _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'] 235s _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'] 235s _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]] 235s _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, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 235s _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] 235s 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 235s _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] 235s 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 235s _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] 235s Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string 235s _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] 235s Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string 235s 235s _chemical_formula.sum 'C7 H6 O3' 235s _chemical_formula.weight 132.07 235s _space_group.crystal_system monoclinic 235s _space_group.name_H-M_full P_1_21/a_1 235s _space_group.name_Hall -p_2yab 235s loop_ 235s _space_group_symop.operation_xyz 235s _space_group_symop.seitz_matrix 235s _space_group_symop.r 235s _space_group_symop.t 235s '+x,+y,+z' [[1.0 0.0 0.0 0.0] 235s [0.0 1.0 0.0 0.0] 235s [0.0 0.0 1.0 0.0] 235s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 235s [0.0 1.0 0.0] 235s [0.0 0.0 1.0]] [0.0 0.0 0.0] 235s '1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5] 235s [0.0 1.0 0.0 0.5] 235s [0.0 0.0 -1.0 0.0] 235s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 235s [0.0 1.0 0.0] 235s [0.0 0.0 -1.0]] [0.5 0.5 0.0] 235s '-x,-y,-z' [[-1.0 0.0 0.0 0.0] 235s [0.0 -1.0 0.0 0.0] 235s [0.0 0.0 -1.0 0.0] 235s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 235s [0.0 -1.0 0.0] 235s [0.0 0.0 -1.0]] [0.0 0.0 0.0] 235s '1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5] 235s [0.0 -1.0 0.0 0.5] 235s [0.0 0.0 1.0 0.0] 235s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 235s [0.0 -1.0 0.0] 235s [0.0 0.0 1.0]] [0.5 0.5 0.0] 235s _cell.length_a 11.520(12) 235s _cell.length_b 11.210(11) 235s _cell.length_c 4.920(5) 235s _cell.angle_alpha 90.00000 235s _cell.angle_beta 90.8331(5) 235s _cell.angle_gamma 90.00000 235s _cell.volume 635.3 235s _cell.formula_units_Z 4 235s _exptl_crystal.density_diffrn 1.444 235s _exptl_crystal.density_meas 1.234 235s _diffrn_radiation.type 'Cu K\a' 235s loop_ 235s _diffrn_radiation_wavelength.id 235s _diffrn_radiation_wavelength.value 235s lambda1 1.5418 235s loop_ 235s _atom_type.symbol 235s _atom_type.oxidation_number 235s _atom_type.atomic_mass 235s _atom_type.number_in_cell 235s _atom_type.radius_bond 235s _atom_type.radius_contact 235s O 0 15.999 12 0.74 1.99 235s C 0 12.011 28 0.77 2.02 235s H 0 1.008 24 0.37 1.62 235s loop_ 235s _atom_type_scat.symbol 235s _atom_type_scat.dispersion_real 235s _atom_type_scat.dispersion_imag 235s _atom_type_scat.source 235s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 235s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 235s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 235s loop_ 235s _atom_site.label 235s _atom_site.fract_x 235s _atom_site.fract_y 235s _atom_site.fract_z 235s _atom_site.U_iso_or_equiv 235s _atom_site.adp_type 235s _atom_site.occupancy 235s _atom_site.fract_xyz 235s _atom_site.type_symbol 235s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 235s [0.5505 0.6374 0.1605] o 235s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o 235s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o 235s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c 235s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c 235s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c 235s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c 235s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c 235s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c 235s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c 235s loop_ 235s _atom_site_aniso.label 235s _atom_site_aniso.U_11 235s _atom_site_aniso.U_22 235s _atom_site_aniso.U_33 235s _atom_site_aniso.U_12 235s _atom_site_aniso.U_13 235s _atom_site_aniso.U_23 235s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 235s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 235s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 235s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 235s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 235s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 235s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 235s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 235s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 235s c7 .029(4) .028(4) .031(5) .0.05(4) .006(3) -.002(3) 235s loop_ 235s _refln.index_h 235s _refln.index_k 235s _refln.index_l 235s _refln.F_meas 235s _refln.F_calc 235s 0 0 3 26.557 23.993 235s 0 1 1 33.109 32.058 235s 1 1 1 9.008 6.604 235s _cell.reciprocal_angle_gamma 90.00000000000001 235s _atom_sites_cartn_transform.mat_11 11.518782234023725 235s _atom_sites_cartn_transform.mat_12 0.0 235s _atom_sites_cartn_transform.mat_13 0.0 235s _atom_sites_cartn_transform.mat_21 1.8523614607226397e-15 235s _atom_sites_cartn_transform.mat_22 11.21 235s _atom_sites_cartn_transform.mat_23 0.0 235s _atom_sites_cartn_transform.mat_31 -0.1674987914566007 235s _atom_sites_cartn_transform.mat_32 6.864145309220915e-16 235s _atom_sites_cartn_transform.mat_33 4.92 235s _atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0] 235s [1.8523614607226397e-15 11.21 0.0] 235s [-0.1674987914566007 6.864145309220915e-16 235s 4.92]] 235s _geom.bond_distance_min 0.2 235s _geom.bond_distance_incr 0.2 235s loop_ 235s _model_site.label 235s _model_site.symop 235s _model_site.fract_xyz 235s _model_site.Cartn_xyz 235s _model_site.radius_bond 235s _model_site.radius_contact 235s _model_site.index 235s _model_site.mole_index 235s o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006 235s 7.145254000000001 235s 0.6974519153031418] 0.74 1.99 235s 1 1 235s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 235s 1.3373207997663927] 0.77 2.02 2 1 235s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 235s 1.0595297345050492] 0.74 1.99 3 1 235s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 235s 2.3675210039625982] 0.77 2.02 4 1 235s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 235s 3.1084216300868994] 0.77 2.02 5 1 235s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 235s 2.619254829738269] 0.77 2.02 6 1 235s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 235s 2.9169965522567045] 0.74 1.99 7 1 235s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 235s 4.075260587062755] 0.77 2.02 8 1 235s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 235s 3.578646787197542] 0.77 2.02 9 1 235s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 235s 4.30139366295928] 0.77 2.02 10 1 235s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 235s 1.0595297345050492] 0.74 1.99 11 2 235s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 235s 2.9169965522567045] 0.74 1.99 12 3 235s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 235s 2.3675210039625982] 0.77 2.02 13 4 235s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 235s 3.1084216300868994] 0.77 2.02 14 5 235s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 235s 4.075260587062755] 0.77 2.02 15 6 235s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 235s 4.30139366295928] 0.77 2.02 16 7 235s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 235s 3.578646787197542] 0.77 2.02 17 8 235s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 235s 2.619254829738269] 0.77 2.02 18 9 235s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 236s 1.3373207997663927] 0.77 2.02 19 10 236s CIF_CORE3.0.06 is a DDLm dictionary 236s Import mode All applied to following frames 236s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 236s TEMPL_ATTR1.4.08 is a DDLm dictionary 236s Import mode All applied to following frames 236s [] 236s Loopable cats:[] 236s Expansion list:{} 236s Expansion cat/obj values: {} 236s Keys for categories{} 236s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 236s COM_VAL1.4.05 is a DDLm dictionary 236s Import mode All applied to following frames 236s [] 236s Loopable cats:[] 236s Expansion list:{} 236s Expansion cat/obj values: {} 236s Keys for categories{} 236s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 236s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 236s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 237s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 237s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 237s Doing full dictionary initialisation 237s Target id: _exptl_crystal.colour 237s Target id: _atom_sites_cartn_transform.vector 237s Target id: _refln.f_squared_meas_su 237s Target id: _cell.convert_uiso_to_uij 237s Found explicit loop category alias: c for cell 237s Target id: _refln.b_calc 237s Target id: _diffrn_reflns_transf_matrix.tij 237s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 237s Target id: _atom_site.tensor_beta 237s Found explicit loop category alias: a for atom_site 237s Target id: _atom_type_scat.dispersion_real 237s Found explicit loop category alias: q for atom_type_scat 237s Target id: _cell.reciprocal_angle_beta 237s Found explicit loop category alias: c for cell 237s Target id: _refln.f_calc 237s Target id: _diffrn_orient_matrix.ubij 237s Found explicit loop category alias: o for diffrn_orient_matrix 237s Target id: _display_colour.rgb 237s Found explicit loop category alias: c for display_colour 237s Target id: _atom_sites_fract_transform.matrix 237s Found explicit loop category alias: a for atom_sites_fract_transform 237s Target id: _reflns_shell.d_res_limits 237s Found explicit loop category alias: s for reflns_shell 237s Target id: _atom_sites_cartn_transform.mat_33 237s Target id: _cell.reciprocal_length_a 237s Target id: _model_site.radius_contact 237s Found explicit loop category alias: m for model_site 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_type 237s Target id: _exptl_crystal.f_000 237s Target id: geom_bond 237s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 237s dmin = ciffile['_geom.bond_distance_min'] 237s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 237s print('names in cat = %s' % repr(__pyallitems)) 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('names in cat -> %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_model_site.label'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range1 = range(len(ciffile[__pycitems[0]])) 237s for i in __loop_range1: 237s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 237s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 237s print('names in cat = %s' % repr(__pyallitems)) 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('names in cat -> %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_model_site.label'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range2 = range(len(ciffile[__pycitems[0]])) 237s for j in __loop_range2: 237s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 237s continue 237s 237s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 237s 237s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 237s continue 237s 237s 237s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 237s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 237s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 237s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 237s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 237s 237s 237s 237s 237s 237s 237s Target id: _space_group_symop.id 237s Target id: _refln.f_meas_su 237s Target id: _reflns.limit_max 237s Found explicit loop category alias: t for reflns 237s Target id: _geom_hbond.angle_dha 237s Found explicit loop category alias: a for geom_hbond 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_site 237s Target id: _refln.phase_calc 237s Target id: model_site 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_type 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_type 237s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 237s atomlist = list() 237s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 237s print('names in cat = %s' % repr(__pyallitems)) 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('names in cat -> %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_atom_site.label'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range1 = range(len(ciffile[__pycitems[0]])) 237s for __pi1 in __loop_range1: 237s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 237s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 237s 237s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 237s 237s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 237s 237s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 237s 237s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 237s 237s 237s molelist = list() 237s dmin = ciffile['_geom.bond_distance_min'] 237s m = 0 237s n = 0 237s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 237s if m1!=0: 237s continue 237s 237s m = drel_runtime.aug_add(m,1) 237s 237s n = drel_runtime.aug_add(n,1) 237s 237s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 237s 237s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 237s 237s while True: 237s connect = "no" 237s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 237s if m2!=m: 237s continue 237s 237s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 237s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 237s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 237s print('names in cat = %s' % repr(__pyallitems)) 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('names in cat -> %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_space_group_symop.id'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range2 = range(len(ciffile[__pycitems[0]])) 237s for ns in __loop_range2: 237s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 237s bxyz,tran = Closest( axyz,a2,ciffile) 237s 237s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 237s 237s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 237s 237s if d>dmin and d", 'SyntaxError()') 237s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 237s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 237s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 237s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 237s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 237s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 237s tok = call_errorfunc(self.errorfunc, errtoken, self) 237s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 237s r = errorfunc(token) 237s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 237s raise SyntaxError 237s None 237s Target id: _space_group.crystal_system 237s Target id: _reflns.limit_min 237s Found explicit loop category alias: t for reflns 237s Target id: _space_group_symop.rt 237s Target id: _refine_diff.density_min 237s Target id: _model_site.radius_bond 237s Found explicit loop category alias: m for model_site 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_type 237s Target id: _refine_diff.density_max 237s Target id: _atom_type.radius_contact 237s Target id: _diffrn_refln.hkl 237s Found explicit loop category alias: a for diffrn_refln 237s Target id: _cell.reciprocal_length_b 237s Target id: _cell.reciprocal_length_c 237s Target id: _diffrn_reflns.limit_min 237s Found explicit loop category alias: t for diffrn_reflns 237s Target id: _cell.orthogonal_matrix 237s Found explicit loop category alias: c for cell 237s Target id: _refln.hkl 237s Found explicit loop category alias: r for refln 237s Target id: _space_group_symop.r 237s Target id: _atom_type.key 237s Target id: _refln.a_calc 237s Target id: _refln.b_meas 237s Target id: _cell.volume 237s Found explicit loop category alias: c for cell 237s Target id: _geom_hbond.distance_da 237s Found explicit loop category alias: g for geom_hbond 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_site 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_site 237s Target id: _cell.reciprocal_vector_c 237s Found explicit loop category alias: c for cell 237s Target id: _diffrn_orient_refln.hkl 237s Found explicit loop category alias: a for diffrn_orient_refln 237s Target id: _cell.convert_uij_to_betaij 237s Found explicit loop category alias: c for cell 237s Target id: _refln.f_squared_calc 237s Target id: _atom_sites_cartn_transform.mat_12 237s Target id: _refln.f_squared_meas 237s Target id: _cell.reciprocal_vector_a 237s Found explicit loop category alias: c for cell 237s Target id: _geom_hbond.distance_ha 237s Found explicit loop category alias: g for geom_hbond 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_site 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_site 237s Target id: _cell.atomic_mass 237s Target id: _atom_sites_cartn_transform.mat_21 237s Target id: _atom_sites_cartn_transform.matrix 237s Target id: _atom_site.cartn_xyz 237s Found explicit loop category alias: a for atom_site 237s Target id: _refln.f_complex 237s Found explicit loop category alias: r for refln 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_type_scat 237s Target id: _refln.f_meas 237s Target id: _cell.vector_b 237s Target id: _atom_sites_fract_transform.vector 237s Found explicit loop category alias: t for atom_sites_fract_transform 237s Target id: _refln.intensity_calc 237s Target id: _cell.reciprocal_vector_b 237s Found explicit loop category alias: c for cell 237s Target id: _refln.sin_theta_over_lambda 237s Found explicit loop category alias: r for refln 237s Target id: _exptl_crystal_face.hkl 237s Found explicit loop category alias: f for exptl_crystal_face 237s Target id: _refln.a_meas 237s Target id: _diffrn_standard_refln.hkl 237s Found explicit loop category alias: d for diffrn_standard_refln 237s Target id: _cell.vector_c 237s Target id: _cell.metric_tensor 237s Found explicit loop category alias: c for cell 237s Target id: geom_contact 237s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 237s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 237s print('names in cat = %s' % repr(__pyallitems)) 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('names in cat -> %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_model_site.label'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range1 = range(len(ciffile[__pycitems[0]])) 237s for __pi1 in __loop_range1: 237s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 237s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 237s 237s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 237s print('names in cat = %s' % repr(__pyallitems)) 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('names in cat -> %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_model_site.label'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range2 = range(len(ciffile[__pycitems[0]])) 237s for __pi2 in __loop_range2: 237s if ciffile["_model_site.symop"][__pi2]!='1_555': 237s continue 237s 237s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 237s 237s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 237s 237s label = ciffile["_model_site.label"][__pi2] 237s 237s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 237s print('names in cat = %s' % repr(__pyallitems)) 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('names in cat -> %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_space_group_symop.id'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range3 = range(len(ciffile[__pycitems[0]])) 237s for ns in __loop_range3: 237s 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]) 237s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 237s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 237s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 237s tran = list( StarList([i,j,k])) 237s bxyz = drel_runtime.drel_add(axyz,tran) 237s 237s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 237s 237s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 237s 237s if dradc: 237s continue 237s 237s 237s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 237s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 237s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 237s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 237s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 237s 237s 237s 237s 237s 237s 237s 237s 237s 237s 237s 237s 237s Target id: _atom_sites_cartn_transform.mat_13 237s Target id: _atom_type.number_in_cell 237s Found explicit loop category alias: t for atom_type 237s Target id: _model_site.adp_eigen_system 237s Target id: _atom_site_aniso.matrix_u 237s Found explicit loop category alias: a for atom_site_aniso 237s Target id: _space_group_symop.seitz_matrix 237s Target id: _cell.reciprocal_metric_tensor 237s Found explicit loop category alias: c for cell 237s Target id: _model_site.adp_matrix_beta 237s Found explicit loop category alias: m for model_site 237s Set sub_subject to atom_site 237s Set sub_subject to space_group_symop 237s Target id: _cell.vector_a 237s Target id: _cell_measurement_refln.hkl 237s Found explicit loop category alias: c for cell_measurement_refln 237s Target id: _atom_type_scat.dispersion 237s Found explicit loop category alias: s for atom_type_scat 237s Target id: _diffrn_reflns.limit_max 237s Found explicit loop category alias: t for diffrn_reflns 237s Target id: _atom_type_scat.cromer_mann_coeffs 237s Found explicit loop category alias: t for atom_type_scat 237s Target id: _atom_sites_cartn_transform.mat_31 237s Target id: _geom_angle.value 237s Found explicit loop category alias: a for geom_angle 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_site 237s Target id: _atom_sites_cartn_transform.mat_32 237s Target id: _refine_ls.f_calc_precision 237s Target id: _refln.form_factor_table 237s Found explicit loop category alias: r for refln 237s Target id: _cell.reciprocal_angle_gamma 237s Found explicit loop category alias: c for cell 237s Target id: _refine_ls.r_factor_all 237s Target id: _model_site.type_symbol 237s Target id: _model_site.cartn_xyz 237s Found explicit loop category alias: m for model_site 237s Target id: _atom_site_aniso.type_symbol 237s Target id: _geom_contact.distance 237s Found explicit loop category alias: c for geom_contact 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_site 237s Target id: _model_site.fract_xyz 237s Found explicit loop category alias: m for model_site 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_site 237s Target id: geom_angle 237s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 237s dmin = ciffile['_geom.bond_distance_min'] 237s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 237s print('names in cat = %s' % repr(__pyallitems)) 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('names in cat -> %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_model_site.label'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range1 = range(len(ciffile[__pycitems[0]])) 237s for i in __loop_range1: 237s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 237s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 237s print('names in cat = %s' % repr(__pyallitems)) 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('names in cat -> %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_model_site.label'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range2 = range(len(ciffile[__pycitems[0]])) 237s for j in __loop_range2: 237s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 237s continue 237s 237s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 237s 237s d1 = numpy.linalg.norm( v1) 237s 237s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 237s continue 237s 237s 237s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 237s 237s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 237s print('names in cat = %s' % repr(__pyallitems)) 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('names in cat -> %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_model_site.label'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range3 = range(len(ciffile[__pycitems[0]])) 237s __loop_range3 = [a for a in __loop_range3 if a > j] 237s for k in __loop_range3: 237s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 237s continue 237s 237s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 237s 237s d2 = numpy.linalg.norm( v2) 237s 237s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 237s continue 237s 237s 237s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 237s 237s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 237s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 237s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 237s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 237s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 237s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 237s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 237s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 237s 237s 237s 237s 237s 237s 237s 237s 237s Target id: _exptl_crystal.density_diffrn 237s Target id: _geom_bond.distance 237s Found explicit loop category alias: b for geom_bond 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_site 237s Target id: _atom_site.type_symbol 237s Target id: _space_group_symop.t 237s Target id: _atom_type_scat.dispersion_imag 237s Found explicit loop category alias: q for atom_type_scat 237s Target id: _cell.reciprocal_orthogonal_matrix 237s Target id: atom_type 237s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 237s typelist = list() 237s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 237s print('names in cat = %s' % repr(__pyallitems)) 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('names in cat -> %s' % repr(__pycitems)) 237s if len(__pycitems)==0: 237s __pydummy = ciffile['_atom_site.label'] 237s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 237s print('After category creation, names in cat ->' + repr(__pycitems)) 237s 237s __loop_range1 = range(len(ciffile[__pycitems[0]])) 237s for __pi1 in __loop_range1: 237s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 237s if type not in typelist: 237s typelist = drel_runtime.aug_append(typelist,type) 237s 237s 237s 237s for type in copy(typelist): 237s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 237s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 237s 237s 237s 237s Target id: _atom_sites_cartn_transform.mat_11 237s Target id: _geom_hbond.distance_dh 237s Found explicit loop category alias: g for geom_hbond 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_site 237s Found category used as item tag: subscribing 237s Set sub_subject to atom_site 237s Target id: _atom_site_aniso.matrix_b 237s Found explicit loop category alias: a for atom_site_aniso 237s Target id: _space_group.multiplicity 237s Target id: _atom_sites_cartn_transform.mat_22 237s Target id: _cell.reciprocal_angle_alpha 237s Found explicit loop category alias: c for cell 237s Target id: _refln.d_spacing 237s 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 }"] 237s 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 }'] 237s 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 }"] 237s 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 }'] 237s 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 }"] 237s 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 }'] 237s 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 }"] 237s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 237s def AtomType (s,ciffile): 237s m = len( s) 237s n = 1 237s 237s if m>1 and s[1] not in '0123456789': 237s n = 2 237s 237s 237s if m>2 and s[2] in '+-': 237s n = 3 237s 237s 237s if m>3 and s[3] in '+-': 237s n = 4 237s 237s 237s AtomType = s[0:n] 237s 237s 237s return AtomType 237s 237s Set sub_subject to space_group_symop 237s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 237s def SymEquiv (c,x,ciffile): 237s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 237s 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)) 237s 237s 237s return SymEquiv 237s 237s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 237s def Symop (n,t,ciffile): 237s d = drel_runtime.drel_add(t,5) 237s 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])) 237s 237s 237s return Symop 237s 237s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 237s def Closest (v,w,ciffile): 237s d = numpy.subtract(v,w) 237s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 237s 237s Closest = list( [drel_runtime.drel_add(v,t),t]) 237s 237s 237s return Closest 237s 237s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 237s def SymLat (s,ciffile): 237s if s[0]==' ': 237s v = StarList([5,5,5]) 237s 237s else: 237s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 237s 237s SymLat = numpy.subtract(v,5) 237s 237s 237s return SymLat 237s 237s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 237s def SeitzFromJones (j,ciffile): 237s joneschrs = "123456xyz/,+- " 237s 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') 237s 237s axis = 0 237s 237s sign = 1 237s 237s inum = 0 237s 237s for i in range(0,numpy.subtract(len( j),1)+1,1): 237s c = j[i] 237s if c not in joneschrs: 237s print( 'illegal char in symmetry xyz') 237s 237s 237s if c==' ': 237s continue 237s 237s 237s if c==',': 237s axis = drel_runtime.aug_add(axis,1) 237s inum = 0 237s 237s sign = 1 237s 237s 237s elif c=='+': 237s sign = drel_runtime.drel_dot(+1,1) 237s 237s elif c=='-': 237s sign = drel_runtime.drel_dot(-1,1) 237s 237s elif c=='x': 237s s[axis,0] = sign 237s 237s elif c=='y': 237s s[axis,1] = sign 237s 237s elif c=='z': 237s s[axis,2] = sign 237s 237s else: 237s if inum==0: 237s m = int( c) 237s 237s if inum==1 and c!='/': 237s print( 'illegal num in symmetry xyz') 237s 237s 237s if inum==2: 237s n = int( c) 237s if n==5: 237s print( 'illegal translation in symmetry xyz') 237s 237s 237s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 237s 237s sign = 1 237s 237s 237s 237s inum = drel_runtime.aug_add(inum,1) 237s 237s 237s 237s 237s 237s SeitzFromJones = s 237s 237s 237s return SeitzFromJones 237s 237s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 237s def SymKey (s,ciffile): 237s if s=='.': 237s n = 1 237s 237s else: 237s n = int( s[0]) 237s 237s SymKey = n 237s 237s 237s return SymKey 237s 237s _cell.volume: is_value False provide_value False value '635.3' 237s All recursive calls will set allow_defaults to False 237s Recursion watch: call stack: ['_cell.volume'] 237s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 237s Executing function for _cell.volume: 237s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a'] 237s Aliases for _cell.vector_a: [] 237s Executing function for _cell.vector_a: 237s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 237s 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], 238s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 238s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 238s Recursion watch: call stack: ['_cell.volume', '_cell.vector_c'] 238s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 238s Executing function for _cell.vector_c: 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], 238s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 238s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 238s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 238s Set _cell.volume to derived value 635.2977003095574 238s Result: 635.2977003095574 Target: '635.3' 238s CIF_CORE3.0.06 is a DDLm dictionary 238s Import mode All applied to following frames 239s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 239s TEMPL_ATTR1.4.08 is a DDLm dictionary 239s Import mode All applied to following frames 239s [] 239s Loopable cats:[] 239s Expansion list:{} 239s Expansion cat/obj values: {} 239s Keys for categories{} 239s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 239s COM_VAL1.4.05 is a DDLm dictionary 239s Import mode All applied to following frames 239s [] 239s Loopable cats:[] 239s Expansion list:{} 239s Expansion cat/obj values: {} 239s Keys for categories{} 239s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 239s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 239s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 239s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 239s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 239s Doing full dictionary initialisation 239s Target id: _exptl_crystal.colour 239s Target id: _atom_sites_cartn_transform.vector 239s Target id: _refln.f_squared_meas_su 239s Target id: _cell.convert_uiso_to_uij 239s Found explicit loop category alias: c for cell 239s Target id: _refln.b_calc 239s Target id: _diffrn_reflns_transf_matrix.tij 239s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 239s Target id: _atom_site.tensor_beta 239s Found explicit loop category alias: a for atom_site 239s Target id: _atom_type_scat.dispersion_real 239s Found explicit loop category alias: q for atom_type_scat 239s Target id: _cell.reciprocal_angle_beta 239s Found explicit loop category alias: c for cell 239s Target id: _refln.f_calc 239s Target id: _diffrn_orient_matrix.ubij 239s Found explicit loop category alias: o for diffrn_orient_matrix 239s Target id: _display_colour.rgb 239s Found explicit loop category alias: c for display_colour 239s Target id: _atom_sites_fract_transform.matrix 239s Found explicit loop category alias: a for atom_sites_fract_transform 239s Target id: _reflns_shell.d_res_limits 239s Found explicit loop category alias: s for reflns_shell 239s Target id: _atom_sites_cartn_transform.mat_33 239s Target id: _cell.reciprocal_length_a 239s Target id: _model_site.radius_contact 239s Found explicit loop category alias: m for model_site 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_type 239s Target id: _exptl_crystal.f_000 239s Target id: geom_bond 239s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 239s dmin = ciffile['_geom.bond_distance_min'] 239s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 239s print('names in cat = %s' % repr(__pyallitems)) 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('names in cat -> %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_model_site.label'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range1 = range(len(ciffile[__pycitems[0]])) 239s for i in __loop_range1: 239s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 239s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 239s print('names in cat = %s' % repr(__pyallitems)) 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('names in cat -> %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_model_site.label'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range2 = range(len(ciffile[__pycitems[0]])) 239s for j in __loop_range2: 239s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 239s continue 239s 239s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 239s 239s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 239s continue 239s 239s 239s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 239s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 239s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 239s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 239s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 239s 239s 239s 239s 239s 239s 239s Target id: _space_group_symop.id 239s Target id: _refln.f_meas_su 239s Target id: _reflns.limit_max 239s Found explicit loop category alias: t for reflns 239s Target id: _geom_hbond.angle_dha 239s Found explicit loop category alias: a for geom_hbond 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Target id: _refln.phase_calc 239s Target id: model_site 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_type 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_type 239s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 239s atomlist = list() 239s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 239s print('names in cat = %s' % repr(__pyallitems)) 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('names in cat -> %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_atom_site.label'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range1 = range(len(ciffile[__pycitems[0]])) 239s for __pi1 in __loop_range1: 239s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 239s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 239s 239s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 239s 239s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 239s 239s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 239s 239s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 239s 239s 239s molelist = list() 239s dmin = ciffile['_geom.bond_distance_min'] 239s m = 0 239s n = 0 239s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 239s if m1!=0: 239s continue 239s 239s m = drel_runtime.aug_add(m,1) 239s 239s n = drel_runtime.aug_add(n,1) 239s 239s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 239s 239s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 239s 239s while True: 239s connect = "no" 239s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 239s if m2!=m: 239s continue 239s 239s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 239s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 239s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 239s print('names in cat = %s' % repr(__pyallitems)) 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('names in cat -> %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_space_group_symop.id'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range2 = range(len(ciffile[__pycitems[0]])) 239s for ns in __loop_range2: 239s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 239s bxyz,tran = Closest( axyz,a2,ciffile) 239s 239s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 239s 239s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 239s 239s if d>dmin and d", 'SyntaxError()') 239s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 239s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 239s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 239s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 239s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 239s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 239s tok = call_errorfunc(self.errorfunc, errtoken, self) 239s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 239s r = errorfunc(token) 239s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 239s raise SyntaxError 239s None 239s Target id: _space_group.crystal_system 239s Target id: _reflns.limit_min 239s Found explicit loop category alias: t for reflns 239s Target id: _space_group_symop.rt 239s Target id: _refine_diff.density_min 239s Target id: _model_site.radius_bond 239s Found explicit loop category alias: m for model_site 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_type 239s Target id: _refine_diff.density_max 239s Target id: _atom_type.radius_contact 239s Target id: _diffrn_refln.hkl 239s Found explicit loop category alias: a for diffrn_refln 239s Target id: _cell.reciprocal_length_b 239s Target id: _cell.reciprocal_length_c 239s Target id: _diffrn_reflns.limit_min 239s Found explicit loop category alias: t for diffrn_reflns 239s Target id: _cell.orthogonal_matrix 239s Found explicit loop category alias: c for cell 239s Target id: _refln.hkl 239s Found explicit loop category alias: r for refln 239s Target id: _space_group_symop.r 239s Target id: _atom_type.key 239s Target id: _refln.a_calc 239s Target id: _refln.b_meas 239s Target id: _cell.volume 239s Found explicit loop category alias: c for cell 239s Target id: _geom_hbond.distance_da 239s Found explicit loop category alias: g for geom_hbond 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Target id: _cell.reciprocal_vector_c 239s Found explicit loop category alias: c for cell 239s Target id: _diffrn_orient_refln.hkl 239s Found explicit loop category alias: a for diffrn_orient_refln 239s Target id: _cell.convert_uij_to_betaij 239s Found explicit loop category alias: c for cell 239s Target id: _refln.f_squared_calc 239s Target id: _atom_sites_cartn_transform.mat_12 239s Target id: _refln.f_squared_meas 239s Target id: _cell.reciprocal_vector_a 239s Found explicit loop category alias: c for cell 239s Target id: _geom_hbond.distance_ha 239s Found explicit loop category alias: g for geom_hbond 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Target id: _cell.atomic_mass 239s Target id: _atom_sites_cartn_transform.mat_21 239s Target id: _atom_sites_cartn_transform.matrix 239s Target id: _atom_site.cartn_xyz 239s Found explicit loop category alias: a for atom_site 239s Target id: _refln.f_complex 239s Found explicit loop category alias: r for refln 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_type_scat 239s Target id: _refln.f_meas 239s Target id: _cell.vector_b 239s Target id: _atom_sites_fract_transform.vector 239s Found explicit loop category alias: t for atom_sites_fract_transform 239s Target id: _refln.intensity_calc 239s Target id: _cell.reciprocal_vector_b 239s Found explicit loop category alias: c for cell 239s Target id: _refln.sin_theta_over_lambda 239s Found explicit loop category alias: r for refln 239s Target id: _exptl_crystal_face.hkl 239s Found explicit loop category alias: f for exptl_crystal_face 239s Target id: _refln.a_meas 239s Target id: _diffrn_standard_refln.hkl 239s Found explicit loop category alias: d for diffrn_standard_refln 239s Target id: _cell.vector_c 239s Target id: _cell.metric_tensor 239s Found explicit loop category alias: c for cell 239s Target id: geom_contact 239s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 239s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 239s print('names in cat = %s' % repr(__pyallitems)) 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('names in cat -> %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_model_site.label'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range1 = range(len(ciffile[__pycitems[0]])) 239s for __pi1 in __loop_range1: 239s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 239s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 239s 239s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 239s print('names in cat = %s' % repr(__pyallitems)) 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('names in cat -> %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_model_site.label'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range2 = range(len(ciffile[__pycitems[0]])) 239s for __pi2 in __loop_range2: 239s if ciffile["_model_site.symop"][__pi2]!='1_555': 239s continue 239s 239s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 239s 239s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 239s 239s label = ciffile["_model_site.label"][__pi2] 239s 239s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 239s print('names in cat = %s' % repr(__pyallitems)) 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('names in cat -> %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_space_group_symop.id'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range3 = range(len(ciffile[__pycitems[0]])) 239s for ns in __loop_range3: 239s 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]) 239s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 239s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 239s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 239s tran = list( StarList([i,j,k])) 239s bxyz = drel_runtime.drel_add(axyz,tran) 239s 239s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 239s 239s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 239s 239s if dradc: 239s continue 239s 239s 239s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 239s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 239s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 239s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 239s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 239s 239s 239s 239s 239s 239s 239s 239s 239s 239s 239s 239s 239s Target id: _atom_sites_cartn_transform.mat_13 239s Target id: _atom_type.number_in_cell 239s Found explicit loop category alias: t for atom_type 239s Target id: _model_site.adp_eigen_system 239s Target id: _atom_site_aniso.matrix_u 239s Found explicit loop category alias: a for atom_site_aniso 239s Target id: _space_group_symop.seitz_matrix 239s Target id: _cell.reciprocal_metric_tensor 239s Found explicit loop category alias: c for cell 239s Target id: _model_site.adp_matrix_beta 239s Found explicit loop category alias: m for model_site 239s Set sub_subject to atom_site 239s Set sub_subject to space_group_symop 239s Target id: _cell.vector_a 239s Target id: _cell_measurement_refln.hkl 239s Found explicit loop category alias: c for cell_measurement_refln 239s Target id: _atom_type_scat.dispersion 239s Found explicit loop category alias: s for atom_type_scat 239s Target id: _diffrn_reflns.limit_max 239s Found explicit loop category alias: t for diffrn_reflns 239s Target id: _atom_type_scat.cromer_mann_coeffs 239s Found explicit loop category alias: t for atom_type_scat 239s Target id: _atom_sites_cartn_transform.mat_31 239s Target id: _geom_angle.value 239s Found explicit loop category alias: a for geom_angle 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Target id: _atom_sites_cartn_transform.mat_32 239s Target id: _refine_ls.f_calc_precision 239s Target id: _refln.form_factor_table 239s Found explicit loop category alias: r for refln 239s Target id: _cell.reciprocal_angle_gamma 239s Found explicit loop category alias: c for cell 239s Target id: _refine_ls.r_factor_all 239s Target id: _model_site.type_symbol 239s Target id: _model_site.cartn_xyz 239s Found explicit loop category alias: m for model_site 239s Target id: _atom_site_aniso.type_symbol 239s Target id: _geom_contact.distance 239s Found explicit loop category alias: c for geom_contact 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Target id: _model_site.fract_xyz 239s Found explicit loop category alias: m for model_site 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Target id: geom_angle 239s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 239s dmin = ciffile['_geom.bond_distance_min'] 239s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 239s print('names in cat = %s' % repr(__pyallitems)) 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('names in cat -> %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_model_site.label'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range1 = range(len(ciffile[__pycitems[0]])) 239s for i in __loop_range1: 239s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 239s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 239s print('names in cat = %s' % repr(__pyallitems)) 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('names in cat -> %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_model_site.label'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range2 = range(len(ciffile[__pycitems[0]])) 239s for j in __loop_range2: 239s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 239s continue 239s 239s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 239s 239s d1 = numpy.linalg.norm( v1) 239s 239s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 239s continue 239s 239s 239s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 239s 239s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 239s print('names in cat = %s' % repr(__pyallitems)) 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('names in cat -> %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_model_site.label'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range3 = range(len(ciffile[__pycitems[0]])) 239s __loop_range3 = [a for a in __loop_range3 if a > j] 239s for k in __loop_range3: 239s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 239s continue 239s 239s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 239s 239s d2 = numpy.linalg.norm( v2) 239s 239s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 239s continue 239s 239s 239s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 239s 239s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 239s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 239s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 239s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 239s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 239s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 239s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 239s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 239s 239s 239s 239s 239s 239s 239s 239s 239s Target id: _exptl_crystal.density_diffrn 239s Target id: _geom_bond.distance 239s Found explicit loop category alias: b for geom_bond 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Target id: _atom_site.type_symbol 239s Target id: _space_group_symop.t 239s Target id: _atom_type_scat.dispersion_imag 239s Found explicit loop category alias: q for atom_type_scat 239s Target id: _cell.reciprocal_orthogonal_matrix 239s Target id: atom_type 239s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 239s typelist = list() 239s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 239s print('names in cat = %s' % repr(__pyallitems)) 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('names in cat -> %s' % repr(__pycitems)) 239s if len(__pycitems)==0: 239s __pydummy = ciffile['_atom_site.label'] 239s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 239s print('After category creation, names in cat ->' + repr(__pycitems)) 239s 239s __loop_range1 = range(len(ciffile[__pycitems[0]])) 239s for __pi1 in __loop_range1: 239s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 239s if type not in typelist: 239s typelist = drel_runtime.aug_append(typelist,type) 239s 239s 239s 239s for type in copy(typelist): 239s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 239s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 239s 239s 239s 239s Target id: _atom_sites_cartn_transform.mat_11 239s Target id: _geom_hbond.distance_dh 239s Found explicit loop category alias: g for geom_hbond 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Found category used as item tag: subscribing 239s Set sub_subject to atom_site 239s Target id: _atom_site_aniso.matrix_b 239s Found explicit loop category alias: a for atom_site_aniso 239s Target id: _space_group.multiplicity 239s Target id: _atom_sites_cartn_transform.mat_22 239s Target id: _cell.reciprocal_angle_alpha 239s Found explicit loop category alias: c for cell 239s Target id: _refln.d_spacing 239s 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 }"] 239s 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 }'] 239s 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 }"] 239s 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 }'] 239s 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 }"] 239s 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 }'] 239s 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 }"] 239s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 239s def AtomType (s,ciffile): 239s m = len( s) 239s n = 1 239s 239s if m>1 and s[1] not in '0123456789': 239s n = 2 239s 239s 239s if m>2 and s[2] in '+-': 239s n = 3 239s 239s 239s if m>3 and s[3] in '+-': 239s n = 4 239s 239s 239s AtomType = s[0:n] 239s 239s 239s return AtomType 239s 239s Set sub_subject to space_group_symop 239s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 239s def SymEquiv (c,x,ciffile): 239s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 239s 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)) 239s 239s 239s return SymEquiv 239s 239s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 239s def Symop (n,t,ciffile): 239s d = drel_runtime.drel_add(t,5) 239s 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])) 239s 239s 239s return Symop 239s 239s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 239s def Closest (v,w,ciffile): 239s d = numpy.subtract(v,w) 239s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 239s 239s Closest = list( [drel_runtime.drel_add(v,t),t]) 239s 239s 239s return Closest 239s 239s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 239s def SymLat (s,ciffile): 239s if s[0]==' ': 239s v = StarList([5,5,5]) 239s 239s else: 239s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 239s 239s SymLat = numpy.subtract(v,5) 239s 239s 239s return SymLat 239s 239s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 239s def SeitzFromJones (j,ciffile): 239s joneschrs = "123456xyz/,+- " 239s 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') 239s 239s axis = 0 239s 239s sign = 1 239s 239s inum = 0 239s 239s for i in range(0,numpy.subtract(len( j),1)+1,1): 239s c = j[i] 239s if c not in joneschrs: 239s print( 'illegal char in symmetry xyz') 239s 239s 239s if c==' ': 239s continue 239s 239s 239s if c==',': 239s axis = drel_runtime.aug_add(axis,1) 239s inum = 0 239s 239s sign = 1 239s 239s 239s elif c=='+': 239s sign = drel_runtime.drel_dot(+1,1) 239s 239s elif c=='-': 239s sign = drel_runtime.drel_dot(-1,1) 239s 239s elif c=='x': 239s s[axis,0] = sign 239s 239s elif c=='y': 239s s[axis,1] = sign 239s 239s elif c=='z': 239s s[axis,2] = sign 239s 239s else: 239s if inum==0: 239s m = int( c) 239s 239s if inum==1 and c!='/': 239s print( 'illegal num in symmetry xyz') 239s 239s 239s if inum==2: 239s n = int( c) 239s if n==5: 239s print( 'illegal translation in symmetry xyz') 239s 239s 239s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 239s 239s sign = 1 239s 239s 239s 239s inum = drel_runtime.aug_add(inum,1) 239s 239s 239s 239s 239s 239s SeitzFromJones = s 239s 239s 239s return SeitzFromJones 239s 239s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 239s def SymKey (s,ciffile): 239s if s=='.': 239s n = 1 239s 239s else: 239s n = int( s[0]) 239s 239s SymKey = n 239s 239s 239s return SymKey 239s 239s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 239s All recursive calls will set allow_defaults to False 239s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 239s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 239s Executing function for _exptl_crystal.density_diffrn: 239s Recursion watch: call stack: ['_exptl_crystal.density_diffrn', '_cell.atomic_mass'] 239s Aliases for _cell.atomic_mass: [('_cell.atomic_mass', ['_cell.atomic_mass'])] 239s Executing function for _cell.atomic_mass: 241s names in cat = {'_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.number_in_cell', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.dispersion_source', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.analytical_mass_percent', '_atom_type.radius_contact', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.display_colour', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.electron_count', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_cu'}. 241s names in cat -> ['_atom_type.number_in_cell', '_atom_type_scat.source', '_atom_type.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type.atomic_mass'] 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_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 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.fv8kr8/build.fXb/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.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 242s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 242s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 242s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 242s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 242s Doing full dictionary initialisation 242s Target id: _exptl_crystal.colour 242s Target id: _atom_sites_cartn_transform.vector 242s Target id: _refln.f_squared_meas_su 242s Target id: _cell.convert_uiso_to_uij 242s Found explicit loop category alias: c for cell 242s Target id: _refln.b_calc 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.tensor_beta 242s Found explicit loop category alias: a for atom_site 242s Target id: _atom_type_scat.dispersion_real 242s Found explicit loop category alias: q for atom_type_scat 242s Target id: _cell.reciprocal_angle_beta 242s Found explicit loop category alias: c for cell 242s Target id: _refln.f_calc 242s Target id: _diffrn_orient_matrix.ubij 242s Found explicit loop category alias: o for diffrn_orient_matrix 242s Target id: _display_colour.rgb 242s Found explicit loop category alias: c for display_colour 242s Target id: _atom_sites_fract_transform.matrix 242s Found explicit loop category alias: a for atom_sites_fract_transform 242s Target id: _reflns_shell.d_res_limits 242s Found explicit loop category alias: s for reflns_shell 242s Target id: _atom_sites_cartn_transform.mat_33 242s Target id: _cell.reciprocal_length_a 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: _exptl_crystal.f_000 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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: _space_group_symop.id 242s Target id: _refln.f_meas_su 242s Target id: _reflns.limit_max 242s Found explicit loop category alias: t for reflns 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: _refln.phase_calc 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.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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", '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: _space_group.crystal_system 242s Target id: _reflns.limit_min 242s Found explicit loop category alias: t for reflns 242s Target id: _space_group_symop.rt 242s Target id: _refine_diff.density_min 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: _refine_diff.density_max 242s Target id: _atom_type.radius_contact 242s Target id: _diffrn_refln.hkl 242s Found explicit loop category alias: a for diffrn_refln 242s Target id: _cell.reciprocal_length_b 242s Target id: _cell.reciprocal_length_c 242s Target id: _diffrn_reflns.limit_min 242s Found explicit loop category alias: t for diffrn_reflns 242s Target id: _cell.orthogonal_matrix 242s Found explicit loop category alias: c for cell 242s Target id: _refln.hkl 242s Found explicit loop category alias: r for refln 242s Target id: _space_group_symop.r 242s Target id: _atom_type.key 242s Target id: _refln.a_calc 242s Target id: _refln.b_meas 242s Target id: _cell.volume 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: _cell.reciprocal_vector_c 242s Found explicit loop category alias: c for cell 242s Target id: _diffrn_orient_refln.hkl 242s Found explicit loop category alias: a for diffrn_orient_refln 242s Target id: _cell.convert_uij_to_betaij 242s Found explicit loop category alias: c for cell 242s Target id: _refln.f_squared_calc 242s Target id: _atom_sites_cartn_transform.mat_12 242s Target id: _refln.f_squared_meas 242s Target id: _cell.reciprocal_vector_a 242s Found explicit loop category alias: c for cell 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: _cell.atomic_mass 242s Target id: _atom_sites_cartn_transform.mat_21 242s Target id: _atom_sites_cartn_transform.matrix 242s Target id: _atom_site.cartn_xyz 242s Found explicit loop category alias: a for atom_site 242s Target id: _refln.f_complex 242s Found explicit loop category alias: r for refln 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_type_scat 242s Target id: _refln.f_meas 242s Target id: _cell.vector_b 242s Target id: _atom_sites_fract_transform.vector 242s Found explicit loop category alias: t for atom_sites_fract_transform 242s Target id: _refln.intensity_calc 242s Target id: _cell.reciprocal_vector_b 242s Found explicit loop category alias: c for cell 242s Target id: _refln.sin_theta_over_lambda 242s Found explicit loop category alias: r for refln 242s Target id: _exptl_crystal_face.hkl 242s Found explicit loop category alias: f for exptl_crystal_face 242s Target id: _refln.a_meas 242s Target id: _diffrn_standard_refln.hkl 242s Found explicit loop category alias: d for diffrn_standard_refln 242s Target id: _cell.vector_c 242s Target id: _cell.metric_tensor 242s Found explicit loop category alias: c for cell 242s Target id: geom_contact 242s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 242s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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 __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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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: _atom_sites_cartn_transform.mat_13 242s Target id: _atom_type.number_in_cell 242s Found explicit loop category alias: t for atom_type 242s Target id: _model_site.adp_eigen_system 242s Target id: _atom_site_aniso.matrix_u 242s Found explicit loop category alias: a for atom_site_aniso 242s Target id: _space_group_symop.seitz_matrix 242s Target id: _cell.reciprocal_metric_tensor 242s Found explicit loop category alias: c for cell 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: _cell.vector_a 242s Target id: _cell_measurement_refln.hkl 242s Found explicit loop category alias: c for cell_measurement_refln 242s Target id: _atom_type_scat.dispersion 242s Found explicit loop category alias: s for atom_type_scat 242s Target id: _diffrn_reflns.limit_max 242s Found explicit loop category alias: t for diffrn_reflns 242s Target id: _atom_type_scat.cromer_mann_coeffs 242s Found explicit loop category alias: t for atom_type_scat 242s Target id: _atom_sites_cartn_transform.mat_31 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 Target id: _atom_sites_cartn_transform.mat_32 242s Target id: _refine_ls.f_calc_precision 242s Target id: _refln.form_factor_table 242s Found explicit loop category alias: r for refln 242s Target id: _cell.reciprocal_angle_gamma 242s Found explicit loop category alias: c for cell 242s Target id: _refine_ls.r_factor_all 242s Target id: _model_site.type_symbol 242s Target id: _model_site.cartn_xyz 242s Found explicit loop category alias: m for model_site 242s Target id: _atom_site_aniso.type_symbol 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: _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: 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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: _exptl_crystal.density_diffrn 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_site.type_symbol 242s Target id: _space_group_symop.t 242s Target id: _atom_type_scat.dispersion_imag 242s Found explicit loop category alias: q for atom_type_scat 242s Target id: _cell.reciprocal_orthogonal_matrix 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.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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: _atom_sites_cartn_transform.mat_11 242s Target id: _geom_hbond.distance_dh 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: _atom_site_aniso.matrix_b 242s Found explicit loop category alias: a for atom_site_aniso 242s Target id: _space_group.multiplicity 242s Target id: _atom_sites_cartn_transform.mat_22 242s Target id: _cell.reciprocal_angle_alpha 242s Found explicit loop category alias: c for cell 242s Target id: _refln.d_spacing 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 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 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 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 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 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 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 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 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 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 '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 '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 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 '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 _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.id', '_space_group_symop.operation_xyz'] 242s _space_group_symop.id: is_value True provide_value False value [1, 2, 3, 4] 242s Turning [1, 2, 3, 4] into string 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.id', '_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 242s _space_group_symop.id: is_value True provide_value False value [1, 2, 3, 4] 242s Turning [1, 2, 3, 4] into string 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_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 242s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13'] 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.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_22', '_atom_site_aniso.u_11', '_atom_site_aniso.u_13', '_atom_site_aniso.u_12', '_atom_site_aniso.u_23'] 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(0.20327278451125455) 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, 0.903108525161651]] 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_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 242s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_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.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, 0.903108525161651]] 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_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 242s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_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.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, 0.903108525161651]] 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_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 242s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_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.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, 0.903108525161651]] 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_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 242s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_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.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, 0.903108525161651]] 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_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 242s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_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.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, 0.903108525161651]] 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_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 242s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_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.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, 0.903108525161651]] 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_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 242s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_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.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, 0.903108525161651]] 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_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 242s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_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.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, 0.903108525161651]] 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.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.adp_type'] 242s _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)'] 242s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 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, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 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.id', '_space_group_symop.r', '_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 242s _space_group_symop.id: is_value True provide_value False value [1, 2, 3, 4] 242s Turning [1, 2, 3, 4] into string 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, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 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, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] 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.symbo.l', '_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, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] 242s Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 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, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 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, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]] 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 [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]] 242s Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03], 242s [-1.54074396e-33, 5.81067512e-02, -2.09831779e-17], 242s [-1.82145965e-17, -5.65137526e-18, 1.32393634e-01]]) 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 Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta'] 242s _model_site.symop: is_value False provide_value False value ['1_555', '1_555'] 243s _model_site.adp_eigen_system: is_value False provide_value True value [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -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 [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 243s adp eigensystem is: [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 243s CIF_CORE3.0.06 is a DDLm dictionary 243s Import mode All applied to following frames 244s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 244s TEMPL_ATTR1.4.08 is a DDLm dictionary 244s Import mode All applied to following frames 244s [] 244s Loopable cats:[] 244s Expansion list:{} 244s Expansion cat/obj values: {} 244s Keys for categories{} 244s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 244s COM_VAL1.4.05 is a DDLm dictionary 244s Import mode All applied to following frames 244s [] 244s Loopable cats:[] 244s Expansion list:{} 244s Expansion cat/obj values: {} 244s Keys for categories{} 244s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 244s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 244s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 244s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 244s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 244s Doing full dictionary initialisation 244s Target id: _exptl_crystal.colour 244s Target id: _atom_sites_cartn_transform.vector 244s Target id: _refln.f_squared_meas_su 244s Target id: _cell.convert_uiso_to_uij 244s Found explicit loop category alias: c for cell 244s Target id: _refln.b_calc 244s Target id: _diffrn_reflns_transf_matrix.tij 244s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 244s Target id: _atom_site.tensor_beta 244s Found explicit loop category alias: a for atom_site 244s Target id: _atom_type_scat.dispersion_real 244s Found explicit loop category alias: q for atom_type_scat 244s Target id: _cell.reciprocal_angle_beta 244s Found explicit loop category alias: c for cell 244s Target id: _refln.f_calc 244s Target id: _diffrn_orient_matrix.ubij 244s Found explicit loop category alias: o for diffrn_orient_matrix 244s Target id: _display_colour.rgb 244s Found explicit loop category alias: c for display_colour 244s Target id: _atom_sites_fract_transform.matrix 244s Found explicit loop category alias: a for atom_sites_fract_transform 244s Target id: _reflns_shell.d_res_limits 244s Found explicit loop category alias: s for reflns_shell 244s Target id: _atom_sites_cartn_transform.mat_33 244s Target id: _cell.reciprocal_length_a 244s Target id: _model_site.radius_contact 244s Found explicit loop category alias: m for model_site 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_type 244s Target id: _exptl_crystal.f_000 244s Target id: geom_bond 244s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 244s dmin = ciffile['_geom.bond_distance_min'] 244s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 244s print('names in cat = %s' % repr(__pyallitems)) 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('names in cat -> %s' % repr(__pycitems)) 244s if len(__pycitems)==0: 244s __pydummy = ciffile['_model_site.label'] 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('After category creation, names in cat ->' + repr(__pycitems)) 244s 244s __loop_range1 = range(len(ciffile[__pycitems[0]])) 244s for i in __loop_range1: 244s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 244s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 244s print('names in cat = %s' % repr(__pyallitems)) 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('names in cat -> %s' % repr(__pycitems)) 244s if len(__pycitems)==0: 244s __pydummy = ciffile['_model_site.label'] 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('After category creation, names in cat ->' + repr(__pycitems)) 244s 244s __loop_range2 = range(len(ciffile[__pycitems[0]])) 244s for j in __loop_range2: 244s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 244s continue 244s 244s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 244s 244s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 244s continue 244s 244s 244s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 244s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 244s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 244s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 244s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 244s 244s 244s 244s 244s 244s 244s Target id: _space_group_symop.id 244s Target id: _refln.f_meas_su 244s Target id: _reflns.limit_max 244s Found explicit loop category alias: t for reflns 244s Target id: _geom_hbond.angle_dha 244s Found explicit loop category alias: a for geom_hbond 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_site 244s Target id: _refln.phase_calc 244s Target id: model_site 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_type 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_type 244s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 244s atomlist = list() 244s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 244s print('names in cat = %s' % repr(__pyallitems)) 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('names in cat -> %s' % repr(__pycitems)) 244s if len(__pycitems)==0: 244s __pydummy = ciffile['_atom_site.label'] 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('After category creation, names in cat ->' + repr(__pycitems)) 244s 244s __loop_range1 = range(len(ciffile[__pycitems[0]])) 244s for __pi1 in __loop_range1: 244s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 244s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 244s 244s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 244s 244s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 244s 244s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 244s 244s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 244s 244s 244s molelist = list() 244s dmin = ciffile['_geom.bond_distance_min'] 244s m = 0 244s n = 0 244s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 244s if m1!=0: 244s continue 244s 244s m = drel_runtime.aug_add(m,1) 244s 244s n = drel_runtime.aug_add(n,1) 244s 244s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 244s 244s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 244s 244s while True: 244s connect = "no" 244s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 244s if m2!=m: 244s continue 244s 244s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 244s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 244s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 244s print('names in cat = %s' % repr(__pyallitems)) 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('names in cat -> %s' % repr(__pycitems)) 244s if len(__pycitems)==0: 244s __pydummy = ciffile['_space_group_symop.id'] 244s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 244s print('After category creation, names in cat ->' + repr(__pycitems)) 244s 244s __loop_range2 = range(len(ciffile[__pycitems[0]])) 244s for ns in __loop_range2: 244s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 244s bxyz,tran = Closest( axyz,a2,ciffile) 244s 244s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 244s 244s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 244s 244s if d>dmin and d", 'SyntaxError()') 244s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 244s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 244s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 244s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 244s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 244s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 244s tok = call_errorfunc(self.errorfunc, errtoken, self) 244s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 244s r = errorfunc(token) 244s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 244s raise SyntaxError 244s None 244s Target id: _space_group.crystal_system 244s Target id: _reflns.limit_min 244s Found explicit loop category alias: t for reflns 244s Target id: _space_group_symop.rt 244s Target id: _refine_diff.density_min 244s Target id: _model_site.radius_bond 244s Found explicit loop category alias: m for model_site 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_type 244s Target id: _refine_diff.density_max 244s Target id: _atom_type.radius_contact 244s Target id: _diffrn_refln.hkl 244s Found explicit loop category alias: a for diffrn_refln 244s Target id: _cell.reciprocal_length_b 244s Target id: _cell.reciprocal_length_c 244s Target id: _diffrn_reflns.limit_min 244s Found explicit loop category alias: t for diffrn_reflns 244s Target id: _cell.orthogonal_matrix 244s Found explicit loop category alias: c for cell 244s Target id: _refln.hkl 244s Found explicit loop category alias: r for refln 244s Target id: _space_group_symop.r 244s Target id: _atom_type.key 244s Target id: _refln.a_calc 244s Target id: _refln.b_meas 244s Target id: _cell.volume 244s Found explicit loop category alias: c for cell 244s Target id: _geom_hbond.distance_da 244s Found explicit loop category alias: g for geom_hbond 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_site 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_site 244s Target id: _cell.reciprocal_vector_c 244s Found explicit loop category alias: c for cell 244s Target id: _diffrn_orient_refln.hkl 244s Found explicit loop category alias: a for diffrn_orient_refln 244s Target id: _cell.convert_uij_to_betaij 244s Found explicit loop category alias: c for cell 244s Target id: _refln.f_squared_calc 244s Target id: _atom_sites_cartn_transform.mat_12 244s Target id: _refln.f_squared_meas 244s Target id: _cell.reciprocal_vector_a 244s Found explicit loop category alias: c for cell 244s Target id: _geom_hbond.distance_ha 244s Found explicit loop category alias: g for geom_hbond 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_site 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_site 244s Target id: _cell.atomic_mass 244s Target id: _atom_sites_cartn_transform.mat_21 244s Target id: _atom_sites_cartn_transform.matrix 244s Target id: _atom_site.cartn_xyz 244s Found explicit loop category alias: a for atom_site 244s Target id: _refln.f_complex 244s Found explicit loop category alias: r for refln 244s Found category used as item tag: subscribing 244s Set sub_subject to atom_type_scat 244s Target id: _refln.f_meas 244s Target id: _cell.vector_b 244s Target id: _atom_sites_fract_transform.vector 244s Found explicit loop category alias: t for atom_sites_fract_transform 244s Target id: _refln.intensity_calc 244s Target id: _cell.reciprocal_vector_b 245s Found explicit loop category alias: c for cell 245s Target id: _refln.sin_theta_over_lambda 245s Found explicit loop category alias: r for refln 245s Target id: _exptl_crystal_face.hkl 245s Found explicit loop category alias: f for exptl_crystal_face 245s Target id: _refln.a_meas 245s Target id: _diffrn_standard_refln.hkl 245s Found explicit loop category alias: d for diffrn_standard_refln 245s Target id: _cell.vector_c 245s Target id: _cell.metric_tensor 245s Found explicit loop category alias: c for cell 245s Target id: geom_contact 245s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 245s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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 __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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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: _atom_sites_cartn_transform.mat_13 245s Target id: _atom_type.number_in_cell 245s Found explicit loop category alias: t for atom_type 245s Target id: _model_site.adp_eigen_system 245s Target id: _atom_site_aniso.matrix_u 245s Found explicit loop category alias: a for atom_site_aniso 245s Target id: _space_group_symop.seitz_matrix 245s Target id: _cell.reciprocal_metric_tensor 245s Found explicit loop category alias: c for cell 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: _cell.vector_a 245s Target id: _cell_measurement_refln.hkl 245s Found explicit loop category alias: c for cell_measurement_refln 245s Target id: _atom_type_scat.dispersion 245s Found explicit loop category alias: s for atom_type_scat 245s Target id: _diffrn_reflns.limit_max 245s Found explicit loop category alias: t for diffrn_reflns 245s Target id: _atom_type_scat.cromer_mann_coeffs 245s Found explicit loop category alias: t for atom_type_scat 245s Target id: _atom_sites_cartn_transform.mat_31 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 Target id: _atom_sites_cartn_transform.mat_32 245s Target id: _refine_ls.f_calc_precision 245s Target id: _refln.form_factor_table 245s Found explicit loop category alias: r for refln 245s Target id: _cell.reciprocal_angle_gamma 245s Found explicit loop category alias: c for cell 245s Target id: _refine_ls.r_factor_all 245s Target id: _model_site.type_symbol 245s Target id: _model_site.cartn_xyz 245s Found explicit loop category alias: m for model_site 245s Target id: _atom_site_aniso.type_symbol 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: _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: 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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: _exptl_crystal.density_diffrn 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_site.type_symbol 245s Target id: _space_group_symop.t 245s Target id: _atom_type_scat.dispersion_imag 245s Found explicit loop category alias: q for atom_type_scat 245s Target id: _cell.reciprocal_orthogonal_matrix 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.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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: _atom_sites_cartn_transform.mat_11 245s Target id: _geom_hbond.distance_dh 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: _atom_site_aniso.matrix_b 245s Found explicit loop category alias: a for atom_site_aniso 245s Target id: _space_group.multiplicity 245s Target id: _atom_sites_cartn_transform.mat_22 245s Target id: _cell.reciprocal_angle_alpha 245s Found explicit loop category alias: c for cell 245s Target id: _refln.d_spacing 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 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 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 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 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 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 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 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 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 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 '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 '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 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 '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 _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 245s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 245s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 245s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 245s Keyed packet: ['O', '0', '15.999', '12'] 245s All recursive calls will set allow_defaults to False 245s Recursion watch: call stack: ['_atom_type_scat.symbol'] 245s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 247s **Tried pullbacks, obtained for atom_type_scat {}. 247s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False 247s All recursive calls will set allow_defaults to True 247s Recursion watch: call stack: ['_atom_type_scat.symbol'] 247s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 247s **Tried pullbacks, obtained for atom_type_scat {} 247s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 247s In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol') 247s All recursive calls will set allow_defaults to False 247s Recursion watch: call stack: ['_atom_type_scat.symbol'] 247s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 247s **Tried pullbacks, obtained for atom_type_scat {} 247s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 247s CIF_CORE3.0.06 is a DDLm dictionary 247s Import mode All applied to following frames 247s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 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.fv8kr8/build.fXb/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.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 247s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 247s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 247s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 247s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 247s Doing full dictionary initialisation 247s Target id: _exptl_crystal.colour 247s Target id: _atom_sites_cartn_transform.vector 247s Target id: _refln.f_squared_meas_su 247s Target id: _cell.convert_uiso_to_uij 247s Found explicit loop category alias: c for cell 247s Target id: _refln.b_calc 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.tensor_beta 247s Found explicit loop category alias: a for atom_site 247s Target id: _atom_type_scat.dispersion_real 247s Found explicit loop category alias: q for atom_type_scat 247s Target id: _cell.reciprocal_angle_beta 247s Found explicit loop category alias: c for cell 247s Target id: _refln.f_calc 247s Target id: _diffrn_orient_matrix.ubij 247s Found explicit loop category alias: o for diffrn_orient_matrix 247s Target id: _display_colour.rgb 247s Found explicit loop category alias: c for display_colour 247s Target id: _atom_sites_fract_transform.matrix 247s Found explicit loop category alias: a for atom_sites_fract_transform 247s Target id: _reflns_shell.d_res_limits 247s Found explicit loop category alias: s for reflns_shell 247s Target id: _atom_sites_cartn_transform.mat_33 247s Target id: _cell.reciprocal_length_a 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: _exptl_crystal.f_000 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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: _space_group_symop.id 247s Target id: _refln.f_meas_su 247s Target id: _reflns.limit_max 247s Found explicit loop category alias: t for reflns 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: _refln.phase_calc 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.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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", '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: _space_group.crystal_system 247s Target id: _reflns.limit_min 247s Found explicit loop category alias: t for reflns 247s Target id: _space_group_symop.rt 247s Target id: _refine_diff.density_min 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: _refine_diff.density_max 247s Target id: _atom_type.radius_contact 247s Target id: _diffrn_refln.hkl 247s Found explicit loop category alias: a for diffrn_refln 247s Target id: _cell.reciprocal_length_b 247s Target id: _cell.reciprocal_length_c 247s Target id: _diffrn_reflns.limit_min 247s Found explicit loop category alias: t for diffrn_reflns 247s Target id: _cell.orthogonal_matrix 247s Found explicit loop category alias: c for cell 247s Target id: _refln.hkl 247s Found explicit loop category alias: r for refln 247s Target id: _space_group_symop.r 247s Target id: _atom_type.key 247s Target id: _refln.a_calc 247s Target id: _refln.b_meas 247s Target id: _cell.volume 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: _cell.reciprocal_vector_c 247s Found explicit loop category alias: c for cell 247s Target id: _diffrn_orient_refln.hkl 247s Found explicit loop category alias: a for diffrn_orient_refln 247s Target id: _cell.convert_uij_to_betaij 247s Found explicit loop category alias: c for cell 247s Target id: _refln.f_squared_calc 247s Target id: _atom_sites_cartn_transform.mat_12 247s Target id: _refln.f_squared_meas 247s Target id: _cell.reciprocal_vector_a 247s Found explicit loop category alias: c for cell 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: _cell.atomic_mass 247s Target id: _atom_sites_cartn_transform.mat_21 247s Target id: _atom_sites_cartn_transform.matrix 247s Target id: _atom_site.cartn_xyz 247s Found explicit loop category alias: a for atom_site 247s Target id: _refln.f_complex 247s Found explicit loop category alias: r for refln 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_type_scat 247s Target id: _refln.f_meas 247s Target id: _cell.vector_b 247s Target id: _atom_sites_fract_transform.vector 247s Found explicit loop category alias: t for atom_sites_fract_transform 247s Target id: _refln.intensity_calc 247s Target id: _cell.reciprocal_vector_b 247s Found explicit loop category alias: c for cell 247s Target id: _refln.sin_theta_over_lambda 247s Found explicit loop category alias: r for refln 247s Target id: _exptl_crystal_face.hkl 247s Found explicit loop category alias: f for exptl_crystal_face 247s Target id: _refln.a_meas 247s Target id: _diffrn_standard_refln.hkl 247s Found explicit loop category alias: d for diffrn_standard_refln 247s Target id: _cell.vector_c 247s Target id: _cell.metric_tensor 247s Found explicit loop category alias: c for cell 247s Target id: geom_contact 247s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 247s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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 __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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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: _atom_sites_cartn_transform.mat_13 247s Target id: _atom_type.number_in_cell 247s Found explicit loop category alias: t for atom_type 247s Target id: _model_site.adp_eigen_system 247s Target id: _atom_site_aniso.matrix_u 247s Found explicit loop category alias: a for atom_site_aniso 247s Target id: _space_group_symop.seitz_matrix 247s Target id: _cell.reciprocal_metric_tensor 247s Found explicit loop category alias: c for cell 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: _cell.vector_a 247s Target id: _cell_measurement_refln.hkl 247s Found explicit loop category alias: c for cell_measurement_refln 247s Target id: _atom_type_scat.dispersion 247s Found explicit loop category alias: s for atom_type_scat 247s Target id: _diffrn_reflns.limit_max 247s Found explicit loop category alias: t for diffrn_reflns 247s Target id: _atom_type_scat.cromer_mann_coeffs 247s Found explicit loop category alias: t for atom_type_scat 247s Target id: _atom_sites_cartn_transform.mat_31 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 Target id: _atom_sites_cartn_transform.mat_32 247s Target id: _refine_ls.f_calc_precision 247s Target id: _refln.form_factor_table 247s Found explicit loop category alias: r for refln 247s Target id: _cell.reciprocal_angle_gamma 247s Found explicit loop category alias: c for cell 247s Target id: _refine_ls.r_factor_all 247s Target id: _model_site.type_symbol 247s Target id: _model_site.cartn_xyz 247s Found explicit loop category alias: m for model_site 247s Target id: _atom_site_aniso.type_symbol 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: _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: 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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: _exptl_crystal.density_diffrn 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_site.type_symbol 247s Target id: _space_group_symop.t 247s Target id: _atom_type_scat.dispersion_imag 247s Found explicit loop category alias: q for atom_type_scat 247s Target id: _cell.reciprocal_orthogonal_matrix 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.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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: _atom_sites_cartn_transform.mat_11 247s Target id: _geom_hbond.distance_dh 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: _atom_site_aniso.matrix_b 247s Found explicit loop category alias: a for atom_site_aniso 247s Target id: _space_group.multiplicity 247s Target id: _atom_sites_cartn_transform.mat_22 247s Target id: _cell.reciprocal_angle_alpha 247s Found explicit loop category alias: c for cell 247s Target id: _refln.d_spacing 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 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 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 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 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 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 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 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 Set sub_subject to space_group_symop 247s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 247s def SymEquiv (c,x,ciffile): 247s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 247s 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)) 247s 247s 247s return SymEquiv 247s 247s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 247s def Symop (n,t,ciffile): 247s d = drel_runtime.drel_add(t,5) 247s 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])) 247s 247s 247s return Symop 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 'SymLat' (this is OK for category methods) 247s def SymLat (s,ciffile): 247s if s[0]==' ': 247s v = StarList([5,5,5]) 247s 247s else: 247s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 247s 247s SymLat = numpy.subtract(v,5) 247s 247s 247s return SymLat 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 247s 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 All recursive calls will set allow_defaults to False 247s Recursion watch: call stack: ['_refln.F_calc'] 247s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 247s Executing function for _refln.f_calc: 247s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 247s Aliases for _refln.f_complex: [] 247s Executing function for _refln.f_complex: 247s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 247s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 247s Executing function for _refln.hkl: 247s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 247s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 247s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 247s Function passed variables 0 0 3 247s Function passed variables 0 1 1 247s Function passed variables 1 1 1 247s Adding _refln.hkl, found pre-existing names: ['_refln.index_k', '_refln.f_meas', '_refln.index_h', '_refln.index_l'] 247s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 247s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 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'], 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']} 247s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 247s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 247s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 247s Executing function for _refln.form_factor_table: 247s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 247s 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'])] 247s Executing function for _refln.sin_theta_over_lambda: 247s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 247s Function passed variables array([0, 0, 3]) 247s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 247s Aliases for _cell.reciprocal_metric_tensor: [] 247s Executing function for _cell.reciprocal_metric_tensor: 247s 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'] 247s Aliases for _cell.reciprocal_vector_a: [] 247s Executing function for _cell.reciprocal_vector_a: 247s 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'] 247s Aliases for _cell.vector_b: [] 247s Executing function for _cell.vector_b: 247s 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'] 247s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 247s Executing function for _cell.orthogonal_matrix: 247s _cell.length_a: is_value False provide_value True value '11.520(12)' 247s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 247s Multiply 11.52 and 0.9998942911478927 247s 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'] 247s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 247s Executing function for _cell.reciprocal_angle_gamma: 247s _cell.angle_alpha: is_value False provide_value True value '90.00000' 247s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 247s Multiply 6.123233995736766e-17 and -0.014539825647274367 247s _cell.angle_gamma: is_value False provide_value True value '90.00000' 247s _cell.angle_alpha: is_value False provide_value True value '90.00000' 247s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 247s Multiply 1.0 and 0.9998942911478927 247s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 247s Multiply 11.518782234023725 and 1.0 247s _cell.length_a: is_value False provide_value True value '11.520(12)' 247s Multiply -1 and 11.52 247s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 247s Multiply -11.52 and 0.9998942911478927 247s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 247s Multiply -11.518782234023725 and -1.6081226496766364e-16 247s _cell.length_b: is_value False provide_value True value '11.210(11)' 247s _cell.angle_alpha: is_value False provide_value True value '90.00000' 247s Multiply 11.21 and 1.0 247s _cell.length_a: is_value False provide_value True value '11.520(12)' 247s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 247s Multiply 11.52 and -0.014539825647274367 247s _cell.length_b: is_value False provide_value True value '11.210(11)' 247s _cell.angle_alpha: is_value False provide_value True value '90.00000' 247s Multiply 11.21 and 6.123233995736766e-17 247s _cell.length_c: is_value False provide_value True value '4.920(5)' 247s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 247s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 247s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 247s 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'] 247s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 247s Executing function for _cell.vector_c: 247s _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]] 247s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 247s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 247s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 247s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 247s _cell.volume: is_value False provide_value True value '635.3' 247s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 247s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 247s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 247s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 247s 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'] 247s Aliases for _cell.reciprocal_vector_b: [] 247s Executing function for _cell.reciprocal_vector_b: 247s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 247s 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'] 247s Aliases for _cell.vector_a: [] 247s Executing function for _cell.vector_a: 247s _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]] 247s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 247s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 247s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 247s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 247s _cell.volume: is_value False provide_value True value '635.3' 247s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 247s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 247s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 247s 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'] 247s Aliases for _cell.reciprocal_vector_c: [] 247s Executing function for _cell.reciprocal_vector_c: 247s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 247s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 247s _cell.volume: is_value False provide_value True value '635.3' 247s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 247s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 247s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 247s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 247s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 247s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 247s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 247s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 247s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 247s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 247s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 247s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 247s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 247s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 247s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 247s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 247s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 247s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 247s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 247s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 247s 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, 0.04131982492295893]] 247s 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, 0.04131982492295893]] 247s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 247s Function passed variables array([0, 1, 1]) 247s _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, 0.04131982492295893]] 247s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 247s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 247s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 247s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 247s Function passed variables array([1, 1, 1]) 247s _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, 0.04131982492295893]] 247s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 247s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 247s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 247s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 247s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.hkl', '_refln.index_k', '_refln.f_meas', '_refln.index_h', '_refln.index_l'] 247s _refln.hkl: is_value False provide_value False value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 247s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 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'], 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']} 247s Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 247s Function passed variables 0.3049091767668818 247s names in cat = {'_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.number_in_cell', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.dispersion_source', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.analytical_mass_percent', '_atom_type.radius_contact', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.display_colour', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.electron_count', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_cu'} 247s names in cat -> ['_atom_type.number_in_cell', '_atom_type_scat.source', '_atom_type.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type.atomic_mass'] 247s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 247s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 247s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 247s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 247s Derivation of _diffrn_radiation.probe failed, None returned 247s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 247s Derivation of _refln.form_factor_table failed, None returned 247s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 247s Derivation of _refln.f_complex failed, None returned 247s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 247s All recursive calls will set allow_defaults to True 247s Recursion watch: call stack: ['_refln.F_calc'] 247s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 247s Executing function for _refln.f_calc: 247s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 247s Aliases for _refln.f_complex: [] 247s Executing function for _refln.f_complex: 247s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 247s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 247s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 247s Executing function for _refln.form_factor_table: 247s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 247s Function passed variables 0.3049091767668818 247s names in cat = {'_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.number_in_cell', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.dispersion_source', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.analytical_mass_percent', '_atom_type.radius_contact', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.display_colour', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.electron_count', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_cu'} 247s names in cat -> ['_atom_type.number_in_cell', '_atom_type_scat.source', '_atom_type.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type.atomic_mass'] 247s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 247s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 247s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 247s Set _diffrn_radiation.probe to derived value 'x-ray' 247s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 247s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 247s Executing function for _atom_type_scat.cromer_mann_coeffs: 247s 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'] 247s Aliases for _atom_type_scat.cromer_mann_c: [] 247s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 247s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 247s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag'] 247s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 247s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 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'], 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']} 247s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 247s 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'] 247s Aliases for _atom_type_scat.cromer_mann_a1: [] 247s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 247s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 247s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 247s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 247s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 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'], 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']} 247s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 247s 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'] 247s Aliases for _atom_type_scat.cromer_mann_b1: [] 247s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 247s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 247s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 247s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 247s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 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'], 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']} 247s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 247s 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'] 247s Aliases for _atom_type_scat.cromer_mann_a2: [] 247s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 247s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 247s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 247s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 247s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 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'], 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']} 247s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 247s 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'] 247s Aliases for _atom_type_scat.cromer_mann_b2: [] 247s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 247s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 247s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 247s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 247s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 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'], 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']} 247s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 247s 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'] 247s Aliases for _atom_type_scat.cromer_mann_a3: [] 247s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 247s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 247s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 247s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 247s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 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'], 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']} 247s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 247s 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'] 247s Aliases for _atom_type_scat.cromer_mann_b3: [] 247s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 247s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 247s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 247s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 247s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s 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']} 248s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 248s 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'] 248s Aliases for _atom_type_scat.cromer_mann_a4: [] 248s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 248s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 248s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s 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']} 248s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 248s 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'] 248s Aliases for _atom_type_scat.cromer_mann_b4: [] 248s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 248s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 248s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s 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']} 248s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 248s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 248s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 248s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 248s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 248s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 248s _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]] 248s 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']} 248s 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]] 248s Multiply -1 and 13.2771 248s Multiply -13.2771 and 0.3049091767668818 248s Multiply -4.048309630851566 and 0.3049091767668818 248s Multiply 3.0485 and 0.2910189898159272 248s Multiply -1 and 5.7011 248s Multiply -5.7011 and 0.3049091767668818 248s Multiply -1.7383177076656697 and 0.3049091767668818 248s Multiply 2.2868 and 0.5885878879015392 248s Multiply -1 and 0.3239 248s Multiply -0.3239 and 0.3049091767668818 248s Multiply -0.09876008235479301 and 0.3049091767668818 248s Multiply 1.5463 and 0.9703360197013864 248s Multiply -1 and 32.9089 248s Multiply -32.9089 and 0.3049091767668818 248s Multiply -10.034225607303636 and 0.3049091767668818 248s Multiply 0.867 and 0.04690985632547547 248s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 248s _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]] 248s Multiply -1 and 20.8439 248s Multiply -20.8439 and 0.3049091767668818 248s Multiply -6.355496389611208 and 0.3049091767668818 248s Multiply 2.31 and 0.14401336487207397 248s Multiply -1 and 10.2075 248s Multiply -10.2075 and 0.3049091767668818 248s Multiply -3.1123604218479457 and 0.3049091767668818 248s Multiply 1.02 and 0.3871328922666994 248s Multiply -1 and 0.5687 248s Multiply -0.5687 and 0.3049091767668818 248s Multiply -0.17340184882732568 and 0.3049091767668818 248s Multiply 1.5886 and 0.9485015883890924 248s Multiply -1 and 51.6512 248s Multiply -51.6512 and 0.3049091767668818 248s Multiply -15.748924871021565 and 0.3049091767668818 248s Multiply 0.865 and 0.008213372031351644 248s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 248s _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]] 248s Multiply -1 and 10.5109 248s Multiply -10.5109 and 0.3049091767668818 248s Multiply -3.204869866079018 and 0.3049091767668818 248s Multiply 0.493002 and 0.3763656132000126 248s Multiply -1 and 26.1257 248s Multiply -26.1257 and 0.3049091767668818 248s Multiply -7.965965679458523 and 0.3049091767668818 248s Multiply 0.322912 and 0.08813407561264751 248s Multiply -1 and 3.14236 248s Multiply -3.14236 and 0.3049091767668818 248s Multiply -0.9581344007051786 and 0.3049091767668818 248s Multiply 0.140191 and 0.746661030437359 248s Multiply -1 and 57.7997 248s Multiply -57.7997 and 0.3049091767668818 248s Multiply -17.62365894437274 and 0.3049091767668818 248s Multiply 0.04081 and 0.004637335421289799 248s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s Function passed variables 0.11099266814183356 248s names in cat = {'_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.number_in_cell', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.dispersion_source', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.analytical_mass_percent', '_atom_type.radius_contact', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.display_colour', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.electron_count', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_cu'} 248s names in cat -> ['_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.source', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_mass'] 248s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 248s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 248s _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]] 248s Multiply -1 and 13.2771 248s Multiply -13.2771 and 0.11099266814183356 248s Multiply -1.4736607541859386 and 0.11099266814183356 248s Multiply 3.0485 and 0.8491108472655889 248s Multiply -1 and 5.7011 248s Multiply -5.7011 and 0.11099266814183356 248s Multiply -0.6327803003434074 and 0.11099266814183356 248s Multiply 2.2868 and 0.9321756896230838 248s Multiply -1 and 0.3239 248s Multiply -0.3239 and 0.11099266814183356 248s Multiply -0.035950525211139894 and 0.11099266814183356 248s Multiply 1.5463 and 0.9960177057338953 248s Multiply -1 and 32.9089 248s Multiply -32.9089 and 0.11099266814183356 248s Multiply -3.652646616612787 and 0.11099266814183356 248s Multiply 0.867 and 0.6666987436723895 248s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 248s _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]] 248s Multiply -1 and 20.8439 248s Multiply -20.8439 and 0.11099266814183356 248s Multiply -2.3135200754815646 and 0.11099266814183356 248s Multiply 2.31 and 0.7735354603668174 248s Multiply -1 and 10.2075 248s Multiply -10.2075 and 0.11099266814183356 248s Multiply -1.132957660057766 and 0.11099266814183356 248s Multiply 1.02 and 0.8818352837078964 248s Multiply -1 and 0.5687 248s Multiply -0.5687 and 0.11099266814183356 248s Multiply -0.06312153037226075 and 0.11099266814183356 248s Multiply 1.5886 and 0.9930184579202513 248s Multiply -1 and 51.6512 248s Multiply -51.6512 and 0.11099266814183356 248s Multiply -5.732904500727474 and 0.11099266814183356 248s Multiply 0.865 and 0.5292415332474728 248s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 248s _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]] 248s Multiply -1 and 10.5109 248s Multiply -10.5109 and 0.11099266814183356 248s Multiply -1.1666328355719984 and 0.11099266814183356 248s Multiply 0.493002 and 0.8785454022227172 248s Multiply -1 and 26.1257 248s Multiply -26.1257 and 0.11099266814183356 248s Multiply -2.899761150073101 and 0.11099266814183356 248s Multiply 0.322912 and 0.7248052890535748 248s Multiply -1 and 3.14236 248s Multiply -3.14236 and 0.11099266814183356 248s Multiply -0.3487789206621721 and 0.11099266814183356 248s Multiply 0.140191 and 0.9620278265607721 248s Multiply -1 and 57.7997 248s Multiply -57.7997 and 0.11099266814183356 248s Multiply -6.415342920797538 and 0.11099266814183356 248s Multiply 0.04081 and 0.49063440175116685 248s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s Function passed variables 0.11971570659257973 248s names in cat = {'_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.number_in_cell', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.dispersion_source', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.analytical_mass_percent', '_atom_type.radius_contact', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.display_colour', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.electron_count', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_cu'} 248s names in cat -> ['_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.source', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_mass'] 248s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 248s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 248s _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]] 248s Multiply -1 and 13.2771 248s Multiply -13.2771 and 0.11971570659257973 248s Multiply -1.5894774080003404 and 0.11971570659257973 248s Multiply 3.0485 and 0.8267231443789187 248s Multiply -1 and 5.7011 248s Multiply -5.7011 and 0.11971570659257973 248s Multiply -0.6825112148549564 and 0.11971570659257973 248s Multiply 2.2868 and 0.9215416430914565 248s Multiply -1 and 0.3239 248s Multiply -0.3239 and 0.11971570659257973 248s Multiply -0.038775917365336574 and 0.11971570659257973 248s Multiply 1.5463 and 0.9953686714839597 248s Multiply -1 and 32.9089 248s Multiply -32.9089 and 0.11971570659257973 248s Multiply -3.9397122166845473 and 0.11971570659257973 248s Multiply 0.867 and 0.6239747152965283 248s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 248s _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]] 248s Multiply -1 and 20.8439 248s Multiply -20.8439 and 0.11971570659257973 248s Multiply -2.495342216645073 and 0.11971570659257973 248s Multiply 2.31 and 0.7417584286682923 248s Multiply -1 and 10.2075 248s Multiply -10.2075 and 0.11971570659257973 248s Multiply -1.2219980750437576 and 0.11971570659257973 248s Multiply 1.02 and 0.8639050923674326 248s Multiply -1 and 0.5687 248s Multiply -0.5687 and 0.11971570659257973 248s Multiply -0.06808232233920009 and 0.11971570659257973 248s Multiply 1.5886 and 0.9918826021322389 248s Multiply -1 and 51.6512 248s Multiply -51.6512 and 0.11971570659257973 248s Multiply -6.183459904354654 and 0.11971570659257973 248s Multiply 0.865 and 0.4769911834315143 248s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 248s _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]] 248s Multiply -1 and 10.5109 248s Multiply -10.5109 and 0.11971570659257973 248s Multiply -1.258319820423946 and 0.11971570659257973 248s Multiply 0.493002 and 0.8601567435315477 248s Multiply -1 and 26.1257 248s Multiply -26.1257 and 0.11971570659257973 248s Multiply -3.12765663572576 and 0.11971570659257973 248s Multiply 0.322912 and 0.6876814038335245 248s Multiply -1 and 3.14236 248s Multiply -3.14236 and 0.11971570659257973 248s Multiply -0.3761898477682588 and 0.11971570659257973 248s Multiply 0.140191 and 0.9559632257698577 248s Multiply -1 and 57.7997 248s Multiply -57.7997 and 0.11971570659257973 248s Multiply -6.919531926339131 and 0.11971570659257973 248s Multiply 0.04081 and 0.43675772011205416 248s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s Adding _refln.form_factor_table, found pre-existing names: ['_refln.hkl', '_refln.index_k', '_refln.f_meas', '_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.index_l'] 248s _refln.hkl: is_value False provide_value False value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 248s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 248s 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']} 248s Set _refln.form_factor_table to derived value [{'o': np.float64(4.025055605205535), 'c': np.float64(2.4570406130885556), 'h': np.float64(0.3219109568396505)}, {'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)}] 248s Function passed variables array([0, 0, 3]) {'o': np.float64(4.025055605205535), 'c': np.float64(2.4570406130885556), 'h': np.float64(0.3219109568396505)} 248s names in cat = {'_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_x', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site.disorder_assembly', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.description', '_atom_site_aniso.B_22_su'} 248s names in cat -> ['_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13'] 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: ['_refln.F_calc', '_refln.f_complex', '_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: ['_refln.F_calc', '_refln.f_complex', '_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.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.adp_type'] 248s _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)'] 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: ['_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']} 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.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.operation_xyz'] 248s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 248s 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'] 248s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_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: ['_refln.F_calc', '_refln.f_complex', '_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 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'] 248s 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'] 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: [] 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.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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: ['_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']} 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'] 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: ['_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']} 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: ['_refln.F_calc', '_refln.f_complex', '_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'] 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: ['_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']} 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: ['_refln.F_calc', '_refln.f_complex', '_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.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 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 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.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 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 _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [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.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.adp_type'] 248s _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]] 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: ['_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']} 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 _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 Multiply 4.0 and 1.0 248s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_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.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.adp_type'] 248s _atom_site.site_symmetry_multiplicity: is_value True provide_value False value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 248s Turning [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] into string 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: ['_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']} 248s Set _atom_site.type_symbol to derived 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s 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]] 248s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 248s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 248s Executing function for _atom_type_scat.dispersion: 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s Function passed variables 0.047 0.032 248s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 248s Aliases for _reflns.apply_dispersion_to_fcalc: [] 248s **Tried pullbacks, obtained for reflns {} 248s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 248s Function passed variables 0.017 0.009 248s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 248s Function passed variables 0.0 0.0 248s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 248s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 248s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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']} 248s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 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 -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 248s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 248s Executing function for _atom_site.tensor_beta: 248s _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)'] 248s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 248s Function passed variables 'o1' 'uani' 0.035 None 248s names in cat = {'_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 248s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13'] 248s _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)'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 248s Aliases for _atom_site_aniso.matrix_u: [] 248s Executing function for _atom_site_aniso.matrix_u: 248s _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)'] 248s _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)'] 248s _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)'] 248s _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)'] 248s _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)'] 248s _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)'] 248s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 248s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 248s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 248s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 248s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 248s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 248s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 248s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 248s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 248s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 248s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_33', '_atom_site_aniso.label', '_atom_site_aniso.u_22', '_atom_site_aniso.u_11', '_atom_site_aniso.u_13', '_atom_site_aniso.u_12', '_atom_site_aniso.u_23'] 248s _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)'] 248s _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]]] 248s 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']} 248s 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]]] 248s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 248s Aliases for _cell.convert_uij_to_betaij: [] 248s Executing function for _cell.convert_uij_to_betaij: 248s Multiply 1.4142 and 3.141592653589793 248s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 248s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 248s Executing function for _cell.reciprocal_length_a: 248s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 248s Set _cell.reciprocal_length_a to derived value np.float64(0.08681441838501497) 248s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 248s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 248s Executing function for _cell.reciprocal_length_b: 248s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 248s Set _cell.reciprocal_length_b to derived value np.float64(0.08920574309994762) 248s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 248s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 248s Executing function for _cell.reciprocal_length_c: 248s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 248s Set _cell.reciprocal_length_c to derived value np.float64(0.20327278451125455) 248s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 248s [0. , 0.08920574, 0. ], 248s [0. , 0. , 0.20327278]]) 248s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 248s [0. , 0.39632687, 0. ], 248s [0. , 0. , 0.90310853]]) 248s Multiply matrix([[0.3857026 , 0. , 0. ], 248s [0. , 0.39632687, 0. ], 248s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 248s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 248s [-0.00317061, 0.01307879, -0.00277429], 248s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 248s [0. , 0.39632687, 0. ], 248s [0. , 0. , 0.90310853]]) 248s Function passed variables 'o2' 'uiso' 0.033 None 248s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 248s Aliases for _cell.convert_uiso_to_uij: [] 248s Executing function for _cell.convert_uiso_to_uij: 248s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 248s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 248s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 248s Executing function for _cell.reciprocal_angle_beta: 248s _cell.angle_alpha: is_value False provide_value True value '90.00000' 248s _cell.angle_gamma: is_value False provide_value True value '90.00000' 248s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 248s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 248s _cell.angle_alpha: is_value False provide_value True value '90.00000' 248s _cell.angle_gamma: is_value False provide_value True value '90.00000' 248s Multiply 1.0 and 1.0 248s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 248s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 248s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 248s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 248s Executing function for _cell.reciprocal_angle_alpha: 248s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 248s _cell.angle_gamma: is_value False provide_value True value '90.00000' 248s Multiply -0.014539825647274367 and 6.123233995736766e-17 248s _cell.angle_alpha: is_value False provide_value True value '90.00000' 248s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 248s _cell.angle_gamma: is_value False provide_value True value '90.00000' 248s Multiply 0.9998942911478927 and 1.0 248s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 248s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 248s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 248s 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]] 248s 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]] 248s _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, 0.903108525161651]] 248s Multiply array([[0.3857026 , 0. , 0. ], 248s [0. , 0.39632687, 0. ], 248s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 248s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 248s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 248s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 248s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 248s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 248s [0. , 0.39632687, 0. ], 248s [0. , 0. , 0.90310853]]) 248s Function passed variables 'o3' 'uani' 0.043 None 248s names in cat = {'_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 248s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U'] 248s _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)'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _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]]] 248s _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, 0.903108525161651]] 248s Multiply array([[0.3857026 , 0. , 0. ], 248s [0. , 0.39632687, 0. ], 248s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 248s [-0.003, 0.033, -0.007], 248s [ 0.018, -0.007, 0.064]]) 248s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 248s [-0.00118898, 0.01307879, -0.00277429], 248s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 248s [0. , 0.39632687, 0. ], 248s [0. , 0. , 0.90310853]]) 248s Function passed variables 'c1' 'uani' 0.029 None 248s names in cat = {'_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 248s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U'] 248s _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)'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _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]]] 248s _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, 0.903108525161651]] 248s Multiply array([[0.3857026 , 0. , 0. ], 248s [0. , 0.39632687, 0. ], 248s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 248s [ 0. , 0.036, -0.004], 248s [ 0.005, -0.004, 0.023]]) 248s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 248s [ 0. , 0.01426777, -0.00158531], 248s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 248s [0. , 0.39632687, 0. ], 248s [0. , 0. , 0.90310853]]) 248s Function passed variables 'c2' 'uani' 0.031 None 248s names in cat = {'_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 248s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U'] 248s _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)'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _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]]] 248s _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, 0.903108525161651]] 248s Multiply array([[0.3857026 , 0. , 0. ], 248s [0. , 0.39632687, 0. ], 248s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 248s [ 0.003, 0.032, -0.007], 248s [ 0.003, -0.007, 0.035]]) 248s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 248s [ 0.00118898, 0.01268246, -0.00277429], 248s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 248s [0. , 0.39632687, 0. ], 248s [0. , 0. , 0.90310853]]) 248s Function passed variables 'c3' 'uani' 0.04 None 248s names in cat = {'_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 248s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U'] 248s _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)'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _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]]] 248s _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, 0.903108525161651]] 248s Multiply array([[0.3857026 , 0. , 0. ], 248s [0. , 0.39632687, 0. ], 248s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 248s [ 0.011, 0.041, -0.01 ], 248s [ 0.003, -0.01 , 0.035]]) 248s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 248s [ 0.0043596 , 0.0162494 , -0.00396327], 248s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 248s [0. , 0.39632687, 0. ], 248s [0. , 0. , 0.90310853]]) 248s Function passed variables 'c4' 'uani' 0.045 None 248s names in cat = {'_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 248s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U'] 248s _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)'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _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]]] 248s _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, 0.903108525161651]] 248s Multiply array([[0.3857026 , 0. , 0. ], 248s [0. , 0.39632687, 0. ], 248s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 248s [ 0.014, 0.034, -0.01 ], 248s [-0.006, -0.01 , 0.045]]) 248s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 248s [ 0.00554858, 0.01347511, -0.00396327], 248s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 248s [0. , 0.39632687, 0. ], 248s [0. , 0. , 0.90310853]]) 248s Function passed variables 'c5' 'uani' 0.045 None 248s names in cat = {'_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 248s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U'] 248s _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)'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _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]]] 248s _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, 0.903108525161651]] 248s Multiply array([[0.3857026 , 0. , 0. ], 248s [0. , 0.39632687, 0. ], 248s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 248s [ 0.011, 0.042, -0.01 ], 248s [-0.002, -0.01 , 0.035]]) 248s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 248s [ 0.0043596 , 0.01664573, -0.00396327], 248s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 248s [0. , 0.39632687, 0. ], 248s [0. , 0. , 0.90310853]]) 248s Function passed variables 'c6' 'uani' 0.038 None 248s names in cat = {'_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 248s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U'] 248s _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)'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _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]]] 248s _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, 0.903108525161651]] 248s Multiply array([[0.3857026 , 0. , 0. ], 248s [0. , 0.39632687, 0. ], 248s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 248s [ 0.003, 0.026, -0.005], 248s [-0.002, -0.005, 0.044]]) 248s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 248s [ 0.00118898, 0.0103045 , -0.00198163], 248s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 248s [0. , 0.39632687, 0. ], 248s [0. , 0. , 0.90310853]]) 248s Function passed variables 'c7' 'uani' 0.029 None 248s names in cat = {'_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 248s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U'] 248s _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)'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s _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]]] 248s _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, 0.903108525161651]] 248s Multiply array([[0.3857026 , 0. , 0. ], 248s [0. , 0.39632687, 0. ], 248s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 248s [ 0.005, 0.028, -0.002], 248s [ 0.006, -0.002, 0.031]]) 248s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 248s [ 0.00198163, 0.01109715, -0.00079265], 248s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 248s [0. , 0.39632687, 0. ], 248s [0. , 0. , 0.90310853]]) 248s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.adp_type'] 248s _atom_site.site_symmetry_multiplicity: is_value True provide_value False value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 248s Turning [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] into string 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s 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']} 248s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 248s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 248s Aliases for _space_group_symop.rt: [] 248s Executing function for _space_group_symop.rt: 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 Function passed variables array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Function passed variables array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Function passed variables array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Function passed variables array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.t'] 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.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]]] 248s 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']} 248s 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]]] 248s 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]] 248s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 248s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 248s Multiply 6.283185307179586 and 0.48150000000000004 248s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 248s [-0.00122291, 0.00518347, -0.00250548], 248s [ 0.00592163, -0.00250548, 0.03507102]]) 248s _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]]] 248s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 248s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 248s Multiply 6.283185307179586 and -0.48150000000000004 248s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 248s [-0.00122291, 0.00518347, -0.00250548], 248s [ 0.00592163, -0.00250548, 0.03507102]]) 248s _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]]] 248s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 248s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 248s Multiply 6.283185307179586 and -0.48150000000000004 248s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 248s [-0.00122291, 0.00518347, -0.00250548], 248s [ 0.00592163, -0.00250548, 0.03507102]]) 248s _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]]] 248s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 248s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 248s Multiply 6.283185307179586 and 0.48150000000000004 248s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 248s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 248s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 248s _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]]] 248s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 248s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 248s Multiply 6.283185307179586 and 0.687 248s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 248s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 248s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 248s _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]]] 248s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 248s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 248s Multiply 6.283185307179586 and -0.687 248s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 248s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 248s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 248s _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]]] 248s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 248s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 248s Multiply 6.283185307179586 and -0.687 248s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 248s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 248s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 248s _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]]] 248s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 248s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 248s Multiply 6.283185307179586 and 0.687 248s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 248s [-0.00045859, 0.00518347, -0.00250548], 248s [ 0.00626996, -0.00250548, 0.05219872]]) 248s _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]]] 248s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 248s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 248s Multiply 6.283185307179586 and 1.8042000000000002 248s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 248s [-0.00045859, 0.00518347, -0.00250548], 248s [ 0.00626996, -0.00250548, 0.05219872]]) 248s _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]]] 248s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 248s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 248s Multiply 6.283185307179586 and -1.8042000000000002 248s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 248s [-0.00045859, 0.00518347, -0.00250548], 248s [ 0.00626996, -0.00250548, 0.05219872]]) 248s _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]]] 248s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 248s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 248s Multiply 6.283185307179586 and -1.8042000000000002 248s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 248s [-0.00045859, 0.00518347, -0.00250548], 248s [ 0.00626996, -0.00250548, 0.05219872]]) 248s _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]]] 248s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 248s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 248s Multiply 6.283185307179586 and 1.8042000000000002 248s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 248s [ 0. , 0.0056547 , -0.0014317 ], 248s [ 0.00174166, -0.0014317 , 0.01875892]]) 248s _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]]] 248s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 248s Multiply 6.283185307179586 and 1.4862 248s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 248s [ 0. , 0.0056547 , -0.0014317 ], 248s [ 0.00174166, -0.0014317 , 0.01875892]]) 248s _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]]] 248s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 248s Multiply 6.283185307179586 and -1.4862 248s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 248s [ 0. , 0.0056547 , -0.0014317 ], 248s [ 0.00174166, -0.0014317 , 0.01875892]]) 248s _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]]] 248s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 248s Multiply 6.283185307179586 and -1.4862 248s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 248s [ 0. , 0.0056547 , -0.0014317 ], 248s [ 0.00174166, -0.0014317 , 0.01875892]]) 248s _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]]] 248s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 248s Multiply 6.283185307179586 and 1.4862 248s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 248s [ 0.00045859, 0.0050264 , -0.00250548], 248s [ 0.00104499, -0.00250548, 0.02854618]]) 248s _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]]] 248s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 248s Multiply 6.283185307179586 and 1.9274999999999998 248s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 248s [ 0.00045859, 0.0050264 , -0.00250548], 248s [ 0.00104499, -0.00250548, 0.02854618]]) 248s _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]]] 248s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 248s Multiply 6.283185307179586 and -1.9274999999999998 248s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 248s [ 0.00045859, 0.0050264 , -0.00250548], 248s [ 0.00104499, -0.00250548, 0.02854618]]) 248s _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]]] 248s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 248s Multiply 6.283185307179586 and -1.9274999999999998 248s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 248s [ 0.00045859, 0.0050264 , -0.00250548], 248s [ 0.00104499, -0.00250548, 0.02854618]]) 248s _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]]] 248s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 248s Multiply 6.283185307179586 and 1.9274999999999998 248s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 248s [ 0.00168151, 0.00644007, -0.00357926], 248s [ 0.00104499, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 248s Multiply 6.283185307179586 and 2.5134 248s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 248s [ 0.00168151, 0.00644007, -0.00357926], 248s [ 0.00104499, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 248s Multiply 6.283185307179586 and -2.5134 248s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 248s [ 0.00168151, 0.00644007, -0.00357926], 248s [ 0.00104499, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 248s Multiply 6.283185307179586 and -2.5134 248s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 248s [ 0.00168151, 0.00644007, -0.00357926], 248s [ 0.00104499, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 248s Multiply 6.283185307179586 and 2.5134 248s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 248s [ 0.0021401 , 0.00534055, -0.00357926], 248s [-0.00208999, -0.00357926, 0.03670223]]) 248s _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]]] 248s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 248s Multiply 6.283185307179586 and 2.6577 248s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 248s [ 0.0021401 , 0.00534055, -0.00357926], 248s [-0.00208999, -0.00357926, 0.03670223]]) 248s _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]]] 248s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 248s Multiply 6.283185307179586 and -2.6577 248s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 248s [ 0.0021401 , 0.00534055, -0.00357926], 248s [-0.00208999, -0.00357926, 0.03670223]]) 248s _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]]] 248s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 248s Multiply 6.283185307179586 and -2.6577 248s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 248s [ 0.0021401 , 0.00534055, -0.00357926], 248s [-0.00208999, -0.00357926, 0.03670223]]) 248s _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]]] 248s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 248s Multiply 6.283185307179586 and 2.6577 248s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 248s [ 0.00168151, 0.00659715, -0.00357926], 248s [-0.00069666, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 248s Multiply 6.283185307179586 and 2.2275 248s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 248s [ 0.00168151, 0.00659715, -0.00357926], 248s [-0.00069666, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 248s Multiply 6.283185307179586 and -2.2275 248s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 248s [ 0.00168151, 0.00659715, -0.00357926], 248s [-0.00069666, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 248s Multiply 6.283185307179586 and -2.2275 248s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 248s [ 0.00168151, 0.00659715, -0.00357926], 248s [-0.00069666, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 248s Multiply 6.283185307179586 and 2.2275 248s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 248s [ 0.00045859, 0.00408395, -0.00178963], 248s [-0.00069666, -0.00178963, 0.03588662]]) 248s _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]]] 248s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 248s Multiply 6.283185307179586 and 1.6461 248s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 248s [ 0.00045859, 0.00408395, -0.00178963], 248s [-0.00069666, -0.00178963, 0.03588662]]) 248s _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]]] 248s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 248s Multiply 6.283185307179586 and -1.6461 248s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 248s [ 0.00045859, 0.00408395, -0.00178963], 248s [-0.00069666, -0.00178963, 0.03588662]]) 248s _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]]] 248s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 248s Multiply 6.283185307179586 and -1.6461 248s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 248s [ 0.00045859, 0.00408395, -0.00178963], 248s [-0.00069666, -0.00178963, 0.03588662]]) 248s _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]]] 248s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 248s Multiply 6.283185307179586 and 1.6461 248s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 248s [ 0.00076432, 0.0043981 , -0.00071585], 248s [ 0.00208999, -0.00071585, 0.02528376]]) 248s _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]]] 248s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 248s Multiply 6.283185307179586 and 0.8619 248s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 248s [ 0.00076432, 0.0043981 , -0.00071585], 248s [ 0.00208999, -0.00071585, 0.02528376]]) 248s _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]]] 248s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 248s Multiply 6.283185307179586 and -0.8619 248s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 248s [ 0.00076432, 0.0043981 , -0.00071585], 248s [ 0.00208999, -0.00071585, 0.02528376]]) 248s _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]]] 248s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 248s Multiply 6.283185307179586 and -0.8619 248s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 248s Multiply -1 and array([0, 0, 3]) 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 matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 248s [ 0.00076432, 0.0043981 , -0.00071585], 248s [ 0.00208999, -0.00071585, 0.02528376]]) 248s _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]]] 248s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 248s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 248s Multiply 6.283185307179586 and 0.8619 248s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 248s _space_group.multiplicity: is_value True provide_value True value 4 248s Function passed variables array([0, 1, 1]) {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)} 248s names in cat = {'_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_x', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site.disorder_assembly', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.description', '_atom_site_aniso.B_22_su'} 248s names in cat -> ['_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site.tensor_beta', '_atom_site.fract_x', '_atom_site.adp_type', '_atom_site_aniso.matrix_U', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13'] 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.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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 248s [-0.00122291, 0.00518347, -0.00250548], 248s [ 0.00592163, -0.00250548, 0.03507102]]) 248s _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]]] 248s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 248s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 248s Multiply 6.283185307179586 and 0.7978999999999999 248s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 248s [-0.00122291, 0.00518347, -0.00250548], 248s [ 0.00592163, -0.00250548, 0.03507102]]) 248s _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]]] 248s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 248s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 248s Multiply 6.283185307179586 and 0.9769 248s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 248s [-0.00122291, 0.00518347, -0.00250548], 248s [ 0.00592163, -0.00250548, 0.03507102]]) 248s _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]]] 248s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 248s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 248s Multiply 6.283185307179586 and -0.7978999999999999 248s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 248s [-0.00122291, 0.00518347, -0.00250548], 248s [ 0.00592163, -0.00250548, 0.03507102]]) 248s _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]]] 248s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 248s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 248s Multiply 6.283185307179586 and 0.023100000000000037 248s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 248s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 248s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 248s _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]]] 248s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 248s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 248s Multiply 6.283185307179586 and 0.7452 248s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 248s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 248s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 248s _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]]] 248s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 248s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 248s Multiply 6.283185307179586 and 0.7872 248s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 248s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 248s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 248s _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]]] 248s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 248s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 248s Multiply 6.283185307179586 and -0.7452 248s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 248s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 248s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 248s _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]]] 248s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 248s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 248s Multiply 6.283185307179586 and 0.21280000000000002 248s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 248s [-0.00045859, 0.00518347, -0.00250548], 248s [ 0.00626996, -0.00250548, 0.05219872]]) 248s _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]]] 248s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 248s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100169 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 248s Multiply 6.283185307179586 and 1.1721 248s Multiply np.complex128(27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 248s [-0.00045859, 0.00518347, -0.00250548], 248s [ 0.00626996, -0.00250548, 0.05219872]]) 248s _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]]] 248s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 248s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 248s Multiply 6.283185307179586 and 0.46929999999999994 248s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 248s [-0.00045859, 0.00518347, -0.00250548], 248s [ 0.00626996, -0.00250548, 0.05219872]]) 248s _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]]] 248s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 248s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100169 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 248s Multiply 6.283185307179586 and -1.1721 248s Multiply np.complex128(27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 248s [-0.00045859, 0.00518347, -0.00250548], 248s [ 0.00626996, -0.00250548, 0.05219872]]) 248s _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]]] 248s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 248s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 248s Multiply 6.283185307179586 and 0.5307000000000001 248s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 248s [ 0. , 0.0056547 , -0.0014317 ], 248s [ 0.00174166, -0.0014317 , 0.01875892]]) 248s _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]]] 248s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 248s Multiply 6.283185307179586 and 1.1884 248s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 248s [ 0. , 0.0056547 , -0.0014317 ], 248s [ 0.00174166, -0.0014317 , 0.01875892]]) 248s _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]]] 248s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 248s Multiply 6.283185307179586 and 0.6976 248s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 248s [ 0. , 0.0056547 , -0.0014317 ], 248s [ 0.00174166, -0.0014317 , 0.01875892]]) 248s _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]]] 248s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 248s Multiply 6.283185307179586 and -1.1884 248s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 248s [ 0. , 0.0056547 , -0.0014317 ], 248s [ 0.00174166, -0.0014317 , 0.01875892]]) 248s _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]]] 248s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 248s Multiply 6.283185307179586 and 0.30240000000000006 248s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 248s [ 0.00045859, 0.0050264 , -0.00250548], 248s [ 0.00104499, -0.00250548, 0.02854618]]) 248s _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]]] 248s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 248s Multiply 6.283185307179586 and 1.3129 248s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 248s [ 0.00045859, 0.0050264 , -0.00250548], 248s [ 0.00104499, -0.00250548, 0.02854618]]) 248s _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]]] 248s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 248s Multiply 6.283185307179586 and 0.5278999999999999 248s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 248s [ 0.00045859, 0.0050264 , -0.00250548], 248s [ 0.00104499, -0.00250548, 0.02854618]]) 248s _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]]] 248s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 248s Multiply 6.283185307179586 and -1.3129 248s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 248s [ 0.00045859, 0.0050264 , -0.00250548], 248s [ 0.00104499, -0.00250548, 0.02854618]]) 248s _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]]] 248s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 248s Multiply 6.283185307179586 and 0.47209999999999996 248s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 248s [ 0.00168151, 0.00644007, -0.00357926], 248s [ 0.00104499, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9725558981384091 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 248s Multiply 6.283185307179586 and 1.5866 248s Multiply np.complex128(19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 248s [ 0.00168151, 0.00644007, -0.00357926], 248s [ 0.00104499, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 248s Multiply 6.283185307179586 and 0.41100000000000014 248s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 248s [ 0.00168151, 0.00644007, -0.00357926], 248s [ 0.00104499, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9725558981384091 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 248s Multiply 6.283185307179586 and -1.5866 248s Multiply np.complex128(19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 248s [ 0.00168151, 0.00644007, -0.00357926], 248s [ 0.00104499, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 248s Multiply 6.283185307179586 and 0.589 248s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 248s [ 0.0021401 , 0.00534055, -0.00357926], 248s [-0.00208999, -0.00357926, 0.03670223]]) 248s _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]]] 248s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 248s Multiply 6.283185307179586 and 1.7388 248s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 248s [ 0.0021401 , 0.00534055, -0.00357926], 248s [-0.00208999, -0.00357926, 0.03670223]]) 248s _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]]] 248s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 248s Multiply 6.283185307179586 and 0.46699999999999997 248s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 248s [ 0.0021401 , 0.00534055, -0.00357926], 248s [-0.00208999, -0.00357926, 0.03670223]]) 248s _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]]] 248s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 248s Multiply 6.283185307179586 and -1.7388 248s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 248s [ 0.0021401 , 0.00534055, -0.00357926], 248s [-0.00208999, -0.00357926, 0.03670223]]) 248s _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]]] 248s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 248s Multiply 6.283185307179586 and 0.533 248s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 248s [ 0.00168151, 0.00659715, -0.00357926], 248s [-0.00069666, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 248s Multiply 6.283185307179586 and 1.6203 248s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 248s [ 0.00168151, 0.00659715, -0.00357926], 248s [-0.00069666, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 248s Multiply 6.283185307179586 and 0.6353000000000001 248s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 248s [ 0.00168151, 0.00659715, -0.00357926], 248s [-0.00069666, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 248s Multiply 6.283185307179586 and -1.6203 248s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 248s [ 0.00168151, 0.00659715, -0.00357926], 248s [-0.00069666, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 248s Multiply 6.283185307179586 and 0.3647 248s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 248s [ 0.00045859, 0.00408395, -0.00178963], 248s [-0.00069666, -0.00178963, 0.03588662]]) 248s _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]]] 248s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 248s Multiply 6.283185307179586 and 1.3462 248s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 248s [ 0.00045859, 0.00408395, -0.00178963], 248s [-0.00069666, -0.00178963, 0.03588662]]) 248s _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]]] 248s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 248s Multiply 6.283185307179586 and 0.7487999999999999 248s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 248s [ 0.00045859, 0.00408395, -0.00178963], 248s [-0.00069666, -0.00178963, 0.03588662]]) 248s _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]]] 248s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 248s Multiply 6.283185307179586 and -1.3462 248s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 248s [ 0.00045859, 0.00408395, -0.00178963], 248s [-0.00069666, -0.00178963, 0.03588662]]) 248s _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]]] 248s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 248s Multiply 6.283185307179586 and 0.2512 248s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 248s [ 0.00076432, 0.0043981 , -0.00071585], 248s [ 0.00208999, -0.00071585, 0.02528376]]) 248s _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]]] 248s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 248s Multiply 6.283185307179586 and 0.8965 248s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 248s [ 0.00076432, 0.0043981 , -0.00071585], 248s [ 0.00208999, -0.00071585, 0.02528376]]) 248s _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]]] 248s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 248s Multiply 6.283185307179586 and 0.8219 248s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 248s [ 0.00076432, 0.0043981 , -0.00071585], 248s [ 0.00208999, -0.00071585, 0.02528376]]) 248s _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]]] 248s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 248s Multiply 6.283185307179586 and -0.8965 248s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 248s Multiply -1 and array([0, 1, 1]) 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 matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 248s [ 0.00076432, 0.0043981 , -0.00071585], 248s [ 0.00208999, -0.00071585, 0.02528376]]) 248s _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]]] 248s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 248s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 248s Multiply 6.283185307179586 and 0.17810000000000004 248s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 248s _space_group.multiplicity: is_value True provide_value True value 4 248s Function passed variables array([1, 1, 1]) {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)} 248s names in cat = {'_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_x', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site.disorder_assembly', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.description', '_atom_site_aniso.B_22_su'} 248s names in cat -> ['_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site.tensor_beta', '_atom_site.fract_x', '_atom_site.adp_type', '_atom_site_aniso.matrix_U', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13'] 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.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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 248s [-0.00122291, 0.00518347, -0.00250548], 248s [ 0.00592163, -0.00250548, 0.03507102]]) 248s _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]]] 248s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 248s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 248s Multiply 6.283185307179586 and 1.3484 248s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 248s [-0.00122291, 0.00518347, -0.00250548], 248s [ 0.00592163, -0.00250548, 0.03507102]]) 248s _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]]] 248s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 248s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 248s Multiply 6.283185307179586 and 0.9264 248s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 248s [-0.00122291, 0.00518347, -0.00250548], 248s [ 0.00592163, -0.00250548, 0.03507102]]) 248s _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]]] 248s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 248s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 248s Multiply 6.283185307179586 and -1.3484 248s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 248s [-0.00122291, 0.00518347, -0.00250548], 248s [ 0.00592163, -0.00250548, 0.03507102]]) 248s _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]]] 248s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 248s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 248s Multiply 6.283185307179586 and 1.0736 248s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 248s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 248s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 248s _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]]] 248s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 248s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 248s Multiply 6.283185307179586 and 1.1461000000000001 248s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 248s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 248s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 248s _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]]] 248s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 248s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 248s Multiply 6.283185307179586 and 0.8863 248s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 248s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 248s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 248s _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]]] 248s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 248s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 248s Multiply 6.283185307179586 and -1.1461000000000001 248s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 248s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 248s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 248s _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]]] 248s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 248s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 248s Multiply 6.283185307179586 and 1.1137000000000001 248s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 248s [-0.00045859, 0.00518347, -0.00250548], 248s [ 0.00626996, -0.00250548, 0.05219872]]) 248s _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]]] 248s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 248s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 248s Multiply 6.283185307179586 and 1.4222000000000001 248s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 248s [-0.00045859, 0.00518347, -0.00250548], 248s [ 0.00626996, -0.00250548, 0.05219872]]) 248s _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]]] 248s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 248s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 248s Multiply 6.283185307179586 and 0.7192 248s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 248s [-0.00045859, 0.00518347, -0.00250548], 248s [ 0.00626996, -0.00250548, 0.05219872]]) 248s _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]]] 248s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 248s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 248s Multiply 6.283185307179586 and -1.4222000000000001 248s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 248s [-0.00045859, 0.00518347, -0.00250548], 248s [ 0.00626996, -0.00250548, 0.05219872]]) 248s _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]]] 248s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 248s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 248s Multiply 6.283185307179586 and 1.2808000000000002 248s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 248s [ 0. , 0.0056547 , -0.0014317 ], 248s [ 0.00174166, -0.0014317 , 0.01875892]]) 248s _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]]] 248s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 248s Multiply 6.283185307179586 and 1.6054 248s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 248s [ 0. , 0.0056547 , -0.0014317 ], 248s [ 0.00174166, -0.0014317 , 0.01875892]]) 248s _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]]] 248s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 248s Multiply 6.283185307179586 and 0.7806 248s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 248s [ 0. , 0.0056547 , -0.0014317 ], 248s [ 0.00174166, -0.0014317 , 0.01875892]]) 248s _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]]] 248s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 248s Multiply 6.283185307179586 and -1.6054 248s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 248s [ 0. , 0.0056547 , -0.0014317 ], 248s [ 0.00174166, -0.0014317 , 0.01875892]]) 248s _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]]] 248s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 248s Multiply 6.283185307179586 and 1.2194 248s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 248s [ 0.00045859, 0.0050264 , -0.00250548], 248s [ 0.00104499, -0.00250548, 0.02854618]]) 248s _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]]] 248s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 248s Multiply 6.283185307179586 and 1.6274 248s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 248s [ 0.00045859, 0.0050264 , -0.00250548], 248s [ 0.00104499, -0.00250548, 0.02854618]]) 248s _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]]] 248s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006313 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 248s Multiply 6.283185307179586 and 0.7133999999999999 248s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 248s [ 0.00045859, 0.0050264 , -0.00250548], 248s [ 0.00104499, -0.00250548, 0.02854618]]) 248s _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]]] 248s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 248s Multiply 6.283185307179586 and -1.6274 248s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 248s [ 0.00045859, 0.0050264 , -0.00250548], 248s [ 0.00104499, -0.00250548, 0.02854618]]) 248s _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]]] 248s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006313 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 248s Multiply 6.283185307179586 and 1.2866 248s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 248s [ 0.00168151, 0.00644007, -0.00357926], 248s [ 0.00104499, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 248s Multiply 6.283185307179586 and 1.8655 248s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 248s [ 0.00168151, 0.00644007, -0.00357926], 248s [ 0.00104499, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 248s Multiply 6.283185307179586 and 0.6321000000000002 248s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 248s [ 0.00168151, 0.00644007, -0.00357926], 248s [ 0.00104499, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 248s Multiply 6.283185307179586 and -1.8655 248s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 248s [ 0.00168151, 0.00644007, -0.00357926], 248s [ 0.00104499, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 248s Multiply 6.283185307179586 and 1.3679 248s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 248s [ 0.0021401 , 0.00534055, -0.00357926], 248s [-0.00208999, -0.00357926, 0.03670223]]) 248s _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]]] 248s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 248s Multiply 6.283185307179586 and 2.0805 248s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 248s [ 0.0021401 , 0.00534055, -0.00357926], 248s [-0.00208999, -0.00357926, 0.03670223]]) 248s _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]]] 248s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 248s Multiply 6.283185307179586 and 0.6253000000000001 248s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 248s [ 0.0021401 , 0.00534055, -0.00357926], 248s [-0.00208999, -0.00357926, 0.03670223]]) 248s _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]]] 248s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 248s Multiply 6.283185307179586 and -2.0805 248s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 248s [ 0.0021401 , 0.00534055, -0.00357926], 248s [-0.00208999, -0.00357926, 0.03670223]]) 248s _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]]] 248s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 248s Multiply 6.283185307179586 and 1.3747 248s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 248s [ 0.00168151, 0.00659715, -0.00357926], 248s [-0.00069666, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 248s Multiply 6.283185307179586 and 2.0648 248s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 248s [ 0.00168151, 0.00659715, -0.00357926], 248s [-0.00069666, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516093 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 248s Multiply 6.283185307179586 and 0.6908 248s Multiply np.complex128(18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 248s [ 0.00168151, 0.00659715, -0.00357926], 248s [-0.00069666, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 248s Multiply 6.283185307179586 and -2.0648 248s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 248s [ 0.00168151, 0.00659715, -0.00357926], 248s [-0.00069666, -0.00357926, 0.02854618]]) 248s _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]]] 248s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516093 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 248s Multiply 6.283185307179586 and 1.3092000000000001 248s Multiply np.complex128(18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 248s [ 0.00045859, 0.00408395, -0.00178963], 248s [-0.00069666, -0.00178963, 0.03588662]]) 248s _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]]] 248s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 248s Multiply 6.283185307179586 and 1.8259 248s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 248s [ 0.00045859, 0.00408395, -0.00178963], 248s [-0.00069666, -0.00178963, 0.03588662]]) 248s _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]]] 248s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258273 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 248s Multiply 6.283185307179586 and 0.7690999999999999 248s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 248s [ 0.00045859, 0.00408395, -0.00178963], 248s [-0.00069666, -0.00178963, 0.03588662]]) 248s _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]]] 248s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 248s Multiply 6.283185307179586 and -1.8259 248s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 248s [ 0.00045859, 0.00408395, -0.00178963], 248s [-0.00069666, -0.00178963, 0.03588662]]) 248s _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]]] 248s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258273 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 _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 Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 248s Multiply 6.283185307179586 and 1.2309 248s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 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.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 Multiply 4.0 and 1.0 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_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 248s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 248s _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'] 248s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 248s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 248s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 248s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 248s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 248s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 248s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 248s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 248s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 248s _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]] 248s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 248s 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)] 248s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 248s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 248s _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]]] 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 248s [ 0.00076432, 0.0043981 , -0.00071585], 248s [ 0.00208999, -0.00071585, 0.02528376]]) 248s _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]]] 248s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) 248s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 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 _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 Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 248s Multiply 6.283185307179586 and 1.3514 248s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 248s [ 0.00076432, 0.0043981 , -0.00071585], 248s [ 0.00208999, -0.00071585, 0.02528376]]) 248s _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]]] 248s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 248s Multiply 6.283185307179586 and 0.8669999999999999 248s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 248s [ 0.00076432, 0.0043981 , -0.00071585], 248s [ 0.00208999, -0.00071585, 0.02528376]]) 248s _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]]] 248s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) 248s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 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 _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 Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and array([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 Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 248s Multiply 6.283185307179586 and -1.3514 248s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 248s Multiply -1 and array([1, 1, 1]) 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 matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 248s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 248s [ 0.00076432, 0.0043981 , -0.00071585], 248s [ 0.00208999, -0.00071585, 0.02528376]]) 248s _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]]] 248s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) 248s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 248s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 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 _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 Multiply array([[ 1., 0., 0.], 249s [ 0., -1., 0.], 249s [ 0., 0., 1.]]) and array([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 Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 249s Multiply 6.283185307179586 and 1.133 249s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 249s _space_group.multiplicity: is_value True provide_value True value 4 249s Adding _refln.f_complex, found pre-existing names: ['_refln.hkl', '_refln.index_k', '_refln.f_meas', '_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.index_l'] 249s _refln.hkl: is_value False provide_value False value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 249s _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 249s 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']} 249s Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 249s Function passed variables (-24.483011935688957-0.14531513873147306j) 249s Function passed variables (-32.10013070476692-0.022105624142555236j) 249s Function passed variables (6.968572973478574+0.03567944175180271j) 249s Adding _refln.f_calc, found pre-existing names: ['_refln.hkl', '_refln.index_k', '_refln.f_complex', '_refln.f_meas', '_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.index_l'] 249s _refln.hkl: is_value False provide_value False value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 249s _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.10013831623999, 6.968664313142063] 249s Turning [24.483443179680272, 32.10013831623999, 6.968664313142063] into string 249s 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']} 249s Set _refln.F_calc to derived value [24.483443179680272, 32.10013831623999, 6.968664313142063] 249s CIF_CORE3.0.06 is a DDLm dictionary 249s Import mode All applied to following frames 250s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 250s TEMPL_ATTR1.4.08 is a DDLm dictionary 250s Import mode All applied to following frames 250s [] 250s Loopable cats:[] 250s Expansion list:{} 250s Expansion cat/obj values: {} 250s Keys for categories{} 250s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 250s COM_VAL1.4.05 is a DDLm dictionary 250s Import mode All applied to following frames 250s [] 250s Loopable cats:[] 250s Expansion list:{} 250s Expansion cat/obj values: {} 250s Keys for categories{} 250s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 250s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 250s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 250s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 250s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 250s Doing full dictionary initialisation 250s Target id: _exptl_crystal.colour 250s Target id: _atom_sites_cartn_transform.vector 250s Target id: _refln.f_squared_meas_su 250s Target id: _cell.convert_uiso_to_uij 250s Found explicit loop category alias: c for cell 250s Target id: _refln.b_calc 250s Target id: _diffrn_reflns_transf_matrix.tij 250s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 250s Target id: _atom_site.tensor_beta 250s Found explicit loop category alias: a for atom_site 250s Target id: _atom_type_scat.dispersion_real 250s Found explicit loop category alias: q for atom_type_scat 250s Target id: _cell.reciprocal_angle_beta 250s Found explicit loop category alias: c for cell 250s Target id: _refln.f_calc 250s Target id: _diffrn_orient_matrix.ubij 250s Found explicit loop category alias: o for diffrn_orient_matrix 250s Target id: _display_colour.rgb 250s Found explicit loop category alias: c for display_colour 250s Target id: _atom_sites_fract_transform.matrix 250s Found explicit loop category alias: a for atom_sites_fract_transform 250s Target id: _reflns_shell.d_res_limits 250s Found explicit loop category alias: s for reflns_shell 250s Target id: _atom_sites_cartn_transform.mat_33 250s Target id: _cell.reciprocal_length_a 250s Target id: _model_site.radius_contact 250s Found explicit loop category alias: m for model_site 250s Found category used as item tag: subscribing 250s Set sub_subject to atom_type 250s Target id: _exptl_crystal.f_000 250s Target id: geom_bond 250s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 250s dmin = ciffile['_geom.bond_distance_min'] 250s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 250s print('names in cat = %s' % repr(__pyallitems)) 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('names in cat -> %s' % repr(__pycitems)) 250s if len(__pycitems)==0: 250s __pydummy = ciffile['_model_site.label'] 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('After category creation, names in cat ->' + repr(__pycitems)) 250s 250s __loop_range1 = range(len(ciffile[__pycitems[0]])) 250s for i in __loop_range1: 250s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 250s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 250s print('names in cat = %s' % repr(__pyallitems)) 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('names in cat -> %s' % repr(__pycitems)) 250s if len(__pycitems)==0: 250s __pydummy = ciffile['_model_site.label'] 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('After category creation, names in cat ->' + repr(__pycitems)) 250s 250s __loop_range2 = range(len(ciffile[__pycitems[0]])) 250s for j in __loop_range2: 250s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 250s continue 250s 250s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 250s 250s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 250s continue 250s 250s 250s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 250s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 250s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 250s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 250s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 250s 250s 250s 250s 250s 250s 250s Target id: _space_group_symop.id 250s Target id: _refln.f_meas_su 250s Target id: _reflns.limit_max 250s Found explicit loop category alias: t for reflns 250s Target id: _geom_hbond.angle_dha 250s Found explicit loop category alias: a for geom_hbond 250s Found category used as item tag: subscribing 250s Set sub_subject to atom_site 250s Target id: _refln.phase_calc 250s Target id: model_site 250s Found category used as item tag: subscribing 250s Set sub_subject to atom_type 250s Found category used as item tag: subscribing 250s Set sub_subject to atom_type 250s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 250s atomlist = list() 250s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 250s print('names in cat = %s' % repr(__pyallitems)) 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('names in cat -> %s' % repr(__pycitems)) 250s if len(__pycitems)==0: 250s __pydummy = ciffile['_atom_site.label'] 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('After category creation, names in cat ->' + repr(__pycitems)) 250s 250s __loop_range1 = range(len(ciffile[__pycitems[0]])) 250s for __pi1 in __loop_range1: 250s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 250s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 250s 250s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 250s 250s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 250s 250s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 250s 250s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 250s 250s 250s molelist = list() 250s dmin = ciffile['_geom.bond_distance_min'] 250s m = 0 250s n = 0 250s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 250s if m1!=0: 250s continue 250s 250s m = drel_runtime.aug_add(m,1) 250s 250s n = drel_runtime.aug_add(n,1) 250s 250s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 250s 250s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 250s 250s while True: 250s connect = "no" 250s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 250s if m2!=m: 250s continue 250s 250s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 250s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 250s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 250s print('names in cat = %s' % repr(__pyallitems)) 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('names in cat -> %s' % repr(__pycitems)) 250s if len(__pycitems)==0: 250s __pydummy = ciffile['_space_group_symop.id'] 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('After category creation, names in cat ->' + repr(__pycitems)) 250s 250s __loop_range2 = range(len(ciffile[__pycitems[0]])) 250s for ns in __loop_range2: 250s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 250s bxyz,tran = Closest( axyz,a2,ciffile) 250s 250s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 250s 250s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 250s 250s if d>dmin and d", 'SyntaxError()') 250s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 250s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 250s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 250s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 250s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 250s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 250s tok = call_errorfunc(self.errorfunc, errtoken, self) 250s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 250s r = errorfunc(token) 250s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 250s raise SyntaxError 250s None 250s Target id: _space_group.crystal_system 250s Target id: _reflns.limit_min 250s Found explicit loop category alias: t for reflns 250s Target id: _space_group_symop.rt 250s Target id: _refine_diff.density_min 250s Target id: _model_site.radius_bond 250s Found explicit loop category alias: m for model_site 250s Found category used as item tag: subscribing 250s Set sub_subject to atom_type 250s Target id: _refine_diff.density_max 250s Target id: _atom_type.radius_contact 250s Target id: _diffrn_refln.hkl 250s Found explicit loop category alias: a for diffrn_refln 250s Target id: _cell.reciprocal_length_b 250s Target id: _cell.reciprocal_length_c 250s Target id: _diffrn_reflns.limit_min 250s Found explicit loop category alias: t for diffrn_reflns 250s Target id: _cell.orthogonal_matrix 250s Found explicit loop category alias: c for cell 250s Target id: _refln.hkl 250s Found explicit loop category alias: r for refln 250s Target id: _space_group_symop.r 250s Target id: _atom_type.key 250s Target id: _refln.a_calc 250s Target id: _refln.b_meas 250s Target id: _cell.volume 250s Found explicit loop category alias: c for cell 250s Target id: _geom_hbond.distance_da 250s Found explicit loop category alias: g for geom_hbond 250s Found category used as item tag: subscribing 250s Set sub_subject to atom_site 250s Found category used as item tag: subscribing 250s Set sub_subject to atom_site 250s Target id: _cell.reciprocal_vector_c 250s Found explicit loop category alias: c for cell 250s Target id: _diffrn_orient_refln.hkl 250s Found explicit loop category alias: a for diffrn_orient_refln 250s Target id: _cell.convert_uij_to_betaij 250s Found explicit loop category alias: c for cell 250s Target id: _refln.f_squared_calc 250s Target id: _atom_sites_cartn_transform.mat_12 250s Target id: _refln.f_squared_meas 250s Target id: _cell.reciprocal_vector_a 250s Found explicit loop category alias: c for cell 250s Target id: _geom_hbond.distance_ha 250s Found explicit loop category alias: g for geom_hbond 250s Found category used as item tag: subscribing 250s Set sub_subject to atom_site 250s Found category used as item tag: subscribing 250s Set sub_subject to atom_site 250s Target id: _cell.atomic_mass 250s Target id: _atom_sites_cartn_transform.mat_21 250s Target id: _atom_sites_cartn_transform.matrix 250s Target id: _atom_site.cartn_xyz 250s Found explicit loop category alias: a for atom_site 250s Target id: _refln.f_complex 250s Found explicit loop category alias: r for refln 250s Found category used as item tag: subscribing 250s Set sub_subject to atom_type_scat 250s Target id: _refln.f_meas 250s Target id: _cell.vector_b 250s Target id: _atom_sites_fract_transform.vector 250s Found explicit loop category alias: t for atom_sites_fract_transform 250s Target id: _refln.intensity_calc 250s Target id: _cell.reciprocal_vector_b 250s Found explicit loop category alias: c for cell 250s Target id: _refln.sin_theta_over_lambda 250s Found explicit loop category alias: r for refln 250s Target id: _exptl_crystal_face.hkl 250s Found explicit loop category alias: f for exptl_crystal_face 250s Target id: _refln.a_meas 250s Target id: _diffrn_standard_refln.hkl 250s Found explicit loop category alias: d for diffrn_standard_refln 250s Target id: _cell.vector_c 250s Target id: _cell.metric_tensor 250s Found explicit loop category alias: c for cell 250s Target id: geom_contact 250s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 250s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 250s print('names in cat = %s' % repr(__pyallitems)) 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('names in cat -> %s' % repr(__pycitems)) 250s if len(__pycitems)==0: 250s __pydummy = ciffile['_model_site.label'] 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('After category creation, names in cat ->' + repr(__pycitems)) 250s 250s __loop_range1 = range(len(ciffile[__pycitems[0]])) 250s for __pi1 in __loop_range1: 250s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 250s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 250s 250s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 250s print('names in cat = %s' % repr(__pyallitems)) 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('names in cat -> %s' % repr(__pycitems)) 250s if len(__pycitems)==0: 250s __pydummy = ciffile['_model_site.label'] 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('After category creation, names in cat ->' + repr(__pycitems)) 250s 250s __loop_range2 = range(len(ciffile[__pycitems[0]])) 250s for __pi2 in __loop_range2: 250s if ciffile["_model_site.symop"][__pi2]!='1_555': 250s continue 250s 250s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 250s 250s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 250s 250s label = ciffile["_model_site.label"][__pi2] 250s 250s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 250s print('names in cat = %s' % repr(__pyallitems)) 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('names in cat -> %s' % repr(__pycitems)) 250s if len(__pycitems)==0: 250s __pydummy = ciffile['_space_group_symop.id'] 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('After category creation, names in cat ->' + repr(__pycitems)) 250s 250s __loop_range3 = range(len(ciffile[__pycitems[0]])) 250s for ns in __loop_range3: 250s 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]) 250s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 250s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 250s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 250s tran = list( StarList([i,j,k])) 250s bxyz = drel_runtime.drel_add(axyz,tran) 250s 250s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 250s 250s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 250s 250s if dradc: 250s continue 250s 250s 250s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 250s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 250s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 250s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 250s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 250s 250s 250s 250s 250s 250s 250s 250s 250s 250s 250s 250s 250s Target id: _atom_sites_cartn_transform.mat_13 250s Target id: _atom_type.number_in_cell 250s Found explicit loop category alias: t for atom_type 250s Target id: _model_site.adp_eigen_system 250s Target id: _atom_site_aniso.matrix_u 250s Found explicit loop category alias: a for atom_site_aniso 250s Target id: _space_group_symop.seitz_matrix 250s Target id: _cell.reciprocal_metric_tensor 250s Found explicit loop category alias: c for cell 250s Target id: _model_site.adp_matrix_beta 250s Found explicit loop category alias: m for model_site 250s Set sub_subject to atom_site 250s Set sub_subject to space_group_symop 250s Target id: _cell.vector_a 250s Target id: _cell_measurement_refln.hkl 250s Found explicit loop category alias: c for cell_measurement_refln 250s Target id: _atom_type_scat.dispersion 250s Found explicit loop category alias: s for atom_type_scat 250s Target id: _diffrn_reflns.limit_max 250s Found explicit loop category alias: t for diffrn_reflns 250s Target id: _atom_type_scat.cromer_mann_coeffs 250s Found explicit loop category alias: t for atom_type_scat 250s Target id: _atom_sites_cartn_transform.mat_31 250s Target id: _geom_angle.value 250s Found explicit loop category alias: a for geom_angle 250s Found category used as item tag: subscribing 250s Set sub_subject to atom_site 250s Target id: _atom_sites_cartn_transform.mat_32 250s Target id: _refine_ls.f_calc_precision 250s Target id: _refln.form_factor_table 250s Found explicit loop category alias: r for refln 250s Target id: _cell.reciprocal_angle_gamma 250s Found explicit loop category alias: c for cell 250s Target id: _refine_ls.r_factor_all 250s Target id: _model_site.type_symbol 250s Target id: _model_site.cartn_xyz 250s Found explicit loop category alias: m for model_site 250s Target id: _atom_site_aniso.type_symbol 250s Target id: _geom_contact.distance 250s Found explicit loop category alias: c for geom_contact 250s Found category used as item tag: subscribing 250s Set sub_subject to atom_site 250s Target id: _model_site.fract_xyz 250s Found explicit loop category alias: m for model_site 250s Found category used as item tag: subscribing 250s Set sub_subject to atom_site 250s Target id: geom_angle 250s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 250s dmin = ciffile['_geom.bond_distance_min'] 250s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 250s print('names in cat = %s' % repr(__pyallitems)) 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('names in cat -> %s' % repr(__pycitems)) 250s if len(__pycitems)==0: 250s __pydummy = ciffile['_model_site.label'] 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('After category creation, names in cat ->' + repr(__pycitems)) 250s 250s __loop_range1 = range(len(ciffile[__pycitems[0]])) 250s for i in __loop_range1: 250s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 250s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 250s print('names in cat = %s' % repr(__pyallitems)) 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('names in cat -> %s' % repr(__pycitems)) 250s if len(__pycitems)==0: 250s __pydummy = ciffile['_model_site.label'] 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('After category creation, names in cat ->' + repr(__pycitems)) 250s 250s __loop_range2 = range(len(ciffile[__pycitems[0]])) 250s for j in __loop_range2: 250s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 250s continue 250s 250s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 250s 250s d1 = numpy.linalg.norm( v1) 250s 250s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 250s continue 250s 250s 250s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 250s 250s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 250s print('names in cat = %s' % repr(__pyallitems)) 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('names in cat -> %s' % repr(__pycitems)) 250s if len(__pycitems)==0: 250s __pydummy = ciffile['_model_site.label'] 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('After category creation, names in cat ->' + repr(__pycitems)) 250s 250s __loop_range3 = range(len(ciffile[__pycitems[0]])) 250s __loop_range3 = [a for a in __loop_range3 if a > j] 250s for k in __loop_range3: 250s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 250s continue 250s 250s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 250s 250s d2 = numpy.linalg.norm( v2) 250s 250s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 250s continue 250s 250s 250s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 250s 250s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 250s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 250s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 250s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 250s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 250s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 250s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 250s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 250s 250s 250s 250s 250s 250s 250s 250s 250s Target id: _exptl_crystal.density_diffrn 250s Target id: _geom_bond.distance 250s Found explicit loop category alias: b for geom_bond 250s Found category used as item tag: subscribing 250s Set sub_subject to atom_site 250s Target id: _atom_site.type_symbol 250s Target id: _space_group_symop.t 250s Target id: _atom_type_scat.dispersion_imag 250s Found explicit loop category alias: q for atom_type_scat 250s Target id: _cell.reciprocal_orthogonal_matrix 250s Target id: atom_type 250s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 250s typelist = list() 250s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 250s print('names in cat = %s' % repr(__pyallitems)) 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('names in cat -> %s' % repr(__pycitems)) 250s if len(__pycitems)==0: 250s __pydummy = ciffile['_atom_site.label'] 250s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 250s print('After category creation, names in cat ->' + repr(__pycitems)) 250s 250s __loop_range1 = range(len(ciffile[__pycitems[0]])) 250s for __pi1 in __loop_range1: 250s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 250s if type not in typelist: 250s typelist = drel_runtime.aug_append(typelist,type) 250s 250s 250s 250s for type in copy(typelist): 250s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 250s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 250s 250s 251s 251s Target id: _atom_sites_cartn_transform.mat_11 251s Target id: _geom_hbond.distance_dh 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: _atom_site_aniso.matrix_b 251s Found explicit loop category alias: a for atom_site_aniso 251s Target id: _space_group.multiplicity 251s Target id: _atom_sites_cartn_transform.mat_22 251s Target id: _cell.reciprocal_angle_alpha 251s Found explicit loop category alias: c for cell 251s Target id: _refln.d_spacing 251s 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 }"] 251s 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 }'] 251s 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 }"] 251s 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 }'] 251s 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 }"] 251s 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 }'] 251s 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 }"] 251s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 251s def AtomType (s,ciffile): 251s m = len( s) 251s n = 1 251s 251s if m>1 and s[1] not in '0123456789': 251s n = 2 251s 251s 251s if m>2 and s[2] in '+-': 251s n = 3 251s 251s 251s if m>3 and s[3] in '+-': 251s n = 4 251s 251s 251s AtomType = s[0:n] 251s 251s 251s return AtomType 251s 251s Set sub_subject to space_group_symop 251s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 251s def SymEquiv (c,x,ciffile): 251s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 251s 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)) 251s 251s 251s return SymEquiv 251s 251s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 251s def Symop (n,t,ciffile): 251s d = drel_runtime.drel_add(t,5) 251s 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])) 251s 251s 251s return Symop 251s 251s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 251s def Closest (v,w,ciffile): 251s d = numpy.subtract(v,w) 251s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 251s 251s Closest = list( [drel_runtime.drel_add(v,t),t]) 251s 251s 251s return Closest 251s 251s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 251s def SymLat (s,ciffile): 251s if s[0]==' ': 251s v = StarList([5,5,5]) 251s 251s else: 251s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 251s 251s SymLat = numpy.subtract(v,5) 251s 251s 251s return SymLat 251s 251s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 251s def SeitzFromJones (j,ciffile): 251s joneschrs = "123456xyz/,+- " 251s 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') 251s 251s axis = 0 251s 251s sign = 1 251s 251s inum = 0 251s 251s for i in range(0,numpy.subtract(len( j),1)+1,1): 251s c = j[i] 251s if c not in joneschrs: 251s print( 'illegal char in symmetry xyz') 251s 251s 251s if c==' ': 251s continue 251s 251s 251s if c==',': 251s axis = drel_runtime.aug_add(axis,1) 251s inum = 0 251s 251s sign = 1 251s 251s 251s elif c=='+': 251s sign = drel_runtime.drel_dot(+1,1) 251s 251s elif c=='-': 251s sign = drel_runtime.drel_dot(-1,1) 251s 251s elif c=='x': 251s s[axis,0] = sign 251s 251s elif c=='y': 251s s[axis,1] = sign 251s 251s elif c=='z': 251s s[axis,2] = sign 251s 251s else: 251s if inum==0: 251s m = int( c) 251s 251s if inum==1 and c!='/': 251s print( 'illegal num in symmetry xyz') 251s 251s 251s if inum==2: 251s n = int( c) 251s if n==5: 251s print( 'illegal translation in symmetry xyz') 251s 251s 251s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 251s 251s sign = 1 251s 251s 251s 251s inum = drel_runtime.aug_add(inum,1) 251s 251s 251s 251s 251s 251s SeitzFromJones = s 251s 251s 251s return SeitzFromJones 251s 251s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 251s def SymKey (s,ciffile): 251s if s=='.': 251s n = 1 251s 251s else: 251s n = int( s[0]) 251s 251s SymKey = n 251s 251s 251s return SymKey 251s 251s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 251s All recursive calls will set allow_defaults to False 251s Recursion watch: call stack: ['_atom_type.number_in_cell'] 251s Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])] 251s Executing function for _atom_type.number_in_cell: 251s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 251s Function passed variables 'o' 251s names in cat = {'_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_x', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site.disorder_assembly', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.description', '_atom_site_aniso.B_22_su'} 251s names in cat -> ['_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13'] 251s _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'] 251s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol'] 251s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 251s Executing function for _atom_site.type_symbol: 251s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 251s Function passed variables 'o1' 251s Function passed variables 'o2' 251s Function passed variables 'o3' 251s Function passed variables 'c1' 251s Function passed variables 'c2' 251s Function passed variables 'c3' 251s Function passed variables 'c4' 251s Function passed variables 'c5' 251s Function passed variables 'c6' 251s Function passed variables 'c7' 251s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.adp_type'] 251s _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)'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s 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']} 251s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _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'] 251s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity'] 251s 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'])] 251s Executing function for _atom_site.site_symmetry_multiplicity: 251s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 251s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 251s Executing function for _atom_site.fract_xyz: 251s _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)'] 251s _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)'] 251s _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)'] 251s Function passed variables 0.5505 0.6374 0.1605 251s Function passed variables 0.4009 0.5162 0.229 251s Function passed variables 0.2501 0.5707 0.6014 251s Function passed variables 0.417 0.693 0.4954 251s Function passed variables 0.3145 0.6704 0.6425 251s Function passed variables 0.2789 0.7488 0.8378 251s Function passed variables 0.3417 0.8529 0.8859 251s Function passed variables 0.4445 0.8778 0.7425 251s Function passed variables 0.4797 0.7975 0.5487 251s Function passed variables 0.4549 0.6092 0.2873 251s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.adp_type'] 251s _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)'] 251s _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]] 251s 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']} 251s 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]] 251s Function passed variables [0.5505, 0.6374, 0.1605] 251s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 251s names in cat -> ['_space_group_symop.operation_xyz'] 251s _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'] 251s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 251s Aliases for _space_group_symop.r: [] 251s Executing function for _space_group_symop.r: 251s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 251s Aliases for _space_group_symop.seitz_matrix: [] 251s Executing function for _space_group_symop.seitz_matrix: 251s _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'] 251s Function passed variables '+x,+y,+z' 251s Multiply 1 and 1 251s Multiply 1 and 1 251s Multiply 1 and 1 251s Function passed variables '1/2-x,1/2+y,-z' 251s Multiply 1 and 1 251s Multiply -1 and 1 251s Multiply 1 and 1 251s Multiply 1 and 1 251s Multiply -1 and 1 251s Function passed variables '-x,-y,-z' 251s Multiply -1 and 1 251s Multiply -1 and 1 251s Multiply -1 and 1 251s Function passed variables '1/2+x,1/2-y,+z' 251s Multiply 1 and 1 251s Multiply 1 and 1 251s Multiply 1 and 1 251s Multiply -1 and 1 251s Multiply 1 and 1 251s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 251s _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'] 251s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 251s 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']} 251s 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]]] 251s 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]] 251s 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]] 251s 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]] 251s 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]] 251s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 251s _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'] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s 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']} 251s 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]]] 251s 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] 251s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 251s Aliases for _space_group_symop.t: [] 251s Executing function for _space_group_symop.t: 251s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 251s Function passed variables array([[1., 0., 0., 0.], 251s [0., 1., 0., 0.], 251s [0., 0., 1., 0.], 251s [0., 0., 0., 1.]]) 251s Function passed variables array([[-1. , 0. , 0. , 0.5], 251s [ 0. , 1. , 0. , 0.5], 251s [ 0. , 0. , -1. , 0. ], 251s [ 0. , 0. , 0. , 1. ]]) 251s Function passed variables array([[-1., 0., 0., 0.], 251s [ 0., -1., 0., 0.], 251s [ 0., 0., -1., 0.], 251s [ 0., 0., 0., 1.]]) 251s Function passed variables array([[ 1. , 0. , 0. , 0.5], 251s [ 0. , -1. , 0. , 0.5], 251s [ 0. , 0. , 1. , 0. ], 251s [ 0. , 0. , 0. , 1. ]]) 251s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 251s _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]]] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s 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']} 251s 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]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[-1., 0., 0.], 251s [ 0., 1., 0.], 251s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[-1., 0., 0.], 251s [ 0., -1., 0.], 251s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[ 1., 0., 0.], 251s [ 0., -1., 0.], 251s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 251s Aliases for _space_group.multiplicity: [] 251s Executing function for _space_group.multiplicity: 251s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 251s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 251s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Set _space_group.multiplicity to derived value 4 251s Function passed variables [0.4009, 0.5162, 0.229] 251s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 251s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 251s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[1., 0., 0.], 251s [0., 1., 0.], 251s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[-1., 0., 0.], 251s [ 0., 1., 0.], 251s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[-1., 0., 0.], 251s [ 0., -1., 0.], 251s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[ 1., 0., 0.], 251s [ 0., -1., 0.], 251s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group.multiplicity: is_value True provide_value True value 4 251s Function passed variables [0.2501, 0.5707, 0.6014] 251s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 251s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 251s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[1., 0., 0.], 251s [0., 1., 0.], 251s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[-1., 0., 0.], 251s [ 0., 1., 0.], 251s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[-1., 0., 0.], 251s [ 0., -1., 0.], 251s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[ 1., 0., 0.], 251s [ 0., -1., 0.], 251s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group.multiplicity: is_value True provide_value True value 4 251s Function passed variables [0.417, 0.693, 0.4954] 251s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 251s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 251s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[1., 0., 0.], 251s [0., 1., 0.], 251s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[-1., 0., 0.], 251s [ 0., 1., 0.], 251s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[-1., 0., 0.], 251s [ 0., -1., 0.], 251s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[ 1., 0., 0.], 251s [ 0., -1., 0.], 251s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group.multiplicity: is_value True provide_value True value 4 251s Function passed variables [0.3145, 0.6704, 0.6425] 251s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 251s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 251s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[1., 0., 0.], 251s [0., 1., 0.], 251s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[-1., 0., 0.], 251s [ 0., 1., 0.], 251s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[-1., 0., 0.], 251s [ 0., -1., 0.], 251s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[ 1., 0., 0.], 251s [ 0., -1., 0.], 251s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group.multiplicity: is_value True provide_value True value 4 251s Function passed variables [0.2789, 0.7488, 0.8378] 251s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 251s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 251s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[1., 0., 0.], 251s [0., 1., 0.], 251s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[-1., 0., 0.], 251s [ 0., 1., 0.], 251s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[-1., 0., 0.], 251s [ 0., -1., 0.], 251s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[ 1., 0., 0.], 251s [ 0., -1., 0.], 251s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group.multiplicity: is_value True provide_value True value 4 251s Function passed variables [0.3417, 0.8529, 0.8859] 251s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 251s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 251s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[1., 0., 0.], 251s [0., 1., 0.], 251s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[-1., 0., 0.], 251s [ 0., 1., 0.], 251s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[-1., 0., 0.], 251s [ 0., -1., 0.], 251s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[ 1., 0., 0.], 251s [ 0., -1., 0.], 251s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group.multiplicity: is_value True provide_value True value 4 251s Function passed variables [0.4445, 0.8778, 0.7425] 251s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 251s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 251s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[1., 0., 0.], 251s [0., 1., 0.], 251s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[-1., 0., 0.], 251s [ 0., 1., 0.], 251s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[-1., 0., 0.], 251s [ 0., -1., 0.], 251s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[ 1., 0., 0.], 251s [ 0., -1., 0.], 251s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group.multiplicity: is_value True provide_value True value 4 251s Function passed variables [0.4797, 0.7975, 0.5487] 251s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 251s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 251s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[1., 0., 0.], 251s [0., 1., 0.], 251s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[-1., 0., 0.], 251s [ 0., 1., 0.], 251s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[-1., 0., 0.], 251s [ 0., -1., 0.], 251s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[ 1., 0., 0.], 251s [ 0., -1., 0.], 251s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group.multiplicity: is_value True provide_value True value 4 251s Function passed variables [0.4549, 0.6092, 0.2873] 251s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 251s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 251s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[1., 0., 0.], 251s [0., 1., 0.], 251s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[-1., 0., 0.], 251s [ 0., 1., 0.], 251s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[-1., 0., 0.], 251s [ 0., -1., 0.], 251s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 251s Multiply array([[ 1., 0., 0.], 251s [ 0., -1., 0.], 251s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 251s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 251s _space_group.multiplicity: is_value True provide_value True value 4 251s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.adp_type'] 251s _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]] 251s _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] 251s 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']} 251s 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] 251s Multiply 1.0 and 4.0 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _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'] 251s _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] 251s Multiply 1.0 and 4.0 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _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'] 251s _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] 251s Multiply 1.0 and 4.0 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s Function passed variables 'c' 251s names in cat = {'_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_x', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site.disorder_assembly', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.description', '_atom_site_aniso.B_22_su'} 251s names in cat -> ['_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c']x 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _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'] 251s _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] 251s Multiply 1.0 and 4.0 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _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'] 251s _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] 251s Multiply 1.0 and 4.0 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _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'] 251s _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] 251s Multiply 1.0 and 4.0 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _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'] 251s _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] 251s Multiply 1.0 and 4.0 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _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'] 251s _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] 251s Multiply 1.0 and 4.0 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _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'] 251s _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] 251s Multiply 1.0 and 4.0 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _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'] 251s _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] 251s Multiply 1.0 and 4.0 251s Function passed variables 'h' 251s names in cat = {'_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_x', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site.disorder_assembly', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.description', '_atom_site_aniso.B_22_su'} 251s names in cat -> ['_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 251s Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type.oxidation_number'] 251s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 251s _atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0] 251s Turning [12.0, 28.0, 0.0] into string 253s 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']} 253s Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0] 253s Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24'] 253s CIF_CORE3.0.06 is a DDLm dictionary 253s Import mode All applied to following frames 253s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 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.fv8kr8/build.fXb/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.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 253s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 253s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 253s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 253s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 253s Doing full dictionary initialisation 253s Target id: _exptl_crystal.colour 253s Target id: _atom_sites_cartn_transform.vector 253s Target id: _refln.f_squared_meas_su 253s Target id: _cell.convert_uiso_to_uij 253s Found explicit loop category alias: c for cell 253s Target id: _refln.b_calc 253s Target id: _diffrn_reflns_transf_matrix.tij 253s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 253s Target id: _atom_site.tensor_beta 253s Found explicit loop category alias: a for atom_site 253s Target id: _atom_type_scat.dispersion_real 253s Found explicit loop category alias: q for atom_type_scat 253s Target id: _cell.reciprocal_angle_beta 253s Found explicit loop category alias: c for cell 253s Target id: _refln.f_calc 253s Target id: _diffrn_orient_matrix.ubij 253s Found explicit loop category alias: o for diffrn_orient_matrix 253s Target id: _display_colour.rgb 253s Found explicit loop category alias: c for display_colour 253s Target id: _atom_sites_fract_transform.matrix 253s Found explicit loop category alias: a for atom_sites_fract_transform 253s Target id: _reflns_shell.d_res_limits 253s Found explicit loop category alias: s for reflns_shell 253s Target id: _atom_sites_cartn_transform.mat_33 253s Target id: _cell.reciprocal_length_a 253s Target id: _model_site.radius_contact 253s Found explicit loop category alias: m for model_site 253s Found category used as item tag: subscribing 253s Set sub_subject to atom_type 253s Target id: _exptl_crystal.f_000 253s Target id: geom_bond 253s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 253s dmin = ciffile['_geom.bond_distance_min'] 253s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 253s print('names in cat = %s' % repr(__pyallitems)) 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('names in cat -> %s' % repr(__pycitems)) 253s if len(__pycitems)==0: 253s __pydummy = ciffile['_model_site.label'] 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('After category creation, names in cat ->' + repr(__pycitems)) 253s 253s __loop_range1 = range(len(ciffile[__pycitems[0]])) 253s for i in __loop_range1: 253s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 253s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 253s print('names in cat = %s' % repr(__pyallitems)) 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('names in cat -> %s' % repr(__pycitems)) 253s if len(__pycitems)==0: 253s __pydummy = ciffile['_model_site.label'] 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('After category creation, names in cat ->' + repr(__pycitems)) 253s 253s __loop_range2 = range(len(ciffile[__pycitems[0]])) 253s for j in __loop_range2: 253s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 253s continue 253s 253s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 253s 253s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 253s continue 253s 253s 253s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 253s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 253s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 253s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 253s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 253s 253s 253s 253s 253s 253s 253s Target id: _space_group_symop.id 253s Target id: _refln.f_meas_su 253s Target id: _reflns.limit_max 253s Found explicit loop category alias: t for reflns 253s Target id: _geom_hbond.angle_dha 253s Found explicit loop category alias: a for geom_hbond 253s Found category used as item tag: subscribing 253s Set sub_subject to atom_site 253s Target id: _refln.phase_calc 253s Target id: model_site 253s Found category used as item tag: subscribing 253s Set sub_subject to atom_type 253s Found category used as item tag: subscribing 253s Set sub_subject to atom_type 253s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 253s atomlist = list() 253s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 253s print('names in cat = %s' % repr(__pyallitems)) 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('names in cat -> %s' % repr(__pycitems)) 253s if len(__pycitems)==0: 253s __pydummy = ciffile['_atom_site.label'] 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('After category creation, names in cat ->' + repr(__pycitems)) 253s 253s __loop_range1 = range(len(ciffile[__pycitems[0]])) 253s for __pi1 in __loop_range1: 253s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 253s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 253s 253s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 253s 253s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 253s 253s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 253s 253s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 253s 253s 253s molelist = list() 253s dmin = ciffile['_geom.bond_distance_min'] 253s m = 0 253s n = 0 253s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 253s if m1!=0: 253s continue 253s 253s m = drel_runtime.aug_add(m,1) 253s 253s n = drel_runtime.aug_add(n,1) 253s 253s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 253s 253s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 253s 253s while True: 253s connect = "no" 253s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 253s if m2!=m: 253s continue 253s 253s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 253s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 253s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 253s print('names in cat = %s' % repr(__pyallitems)) 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('names in cat -> %s' % repr(__pycitems)) 253s if len(__pycitems)==0: 253s __pydummy = ciffile['_space_group_symop.id'] 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('After category creation, names in cat ->' + repr(__pycitems)) 253s 253s __loop_range2 = range(len(ciffile[__pycitems[0]])) 253s for ns in __loop_range2: 253s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 253s bxyz,tran = Closest( axyz,a2,ciffile) 253s 253s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 253s 253s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 253s 253s if d>dmin and d", 'SyntaxError()') 253s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 253s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 253s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 253s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 253s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 253s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 253s tok = call_errorfunc(self.errorfunc, errtoken, self) 253s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 253s r = errorfunc(token) 253s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 253s raise SyntaxError 253s None 253s Target id: _space_group.crystal_system 253s Target id: _reflns.limit_min 253s Found explicit loop category alias: t for reflns 253s Target id: _space_group_symop.rt 253s Target id: _refine_diff.density_min 253s Target id: _model_site.radius_bond 253s Found explicit loop category alias: m for model_site 253s Found category used as item tag: subscribing 253s Set sub_subject to atom_type 253s Target id: _refine_diff.density_max 253s Target id: _atom_type.radius_contact 253s Target id: _diffrn_refln.hkl 253s Found explicit loop category alias: a for diffrn_refln 253s Target id: _cell.reciprocal_length_b 253s Target id: _cell.reciprocal_length_c 253s Target id: _diffrn_reflns.limit_min 253s Found explicit loop category alias: t for diffrn_reflns 253s Target id: _cell.orthogonal_matrix 253s Found explicit loop category alias: c for cell 253s Target id: _refln.hkl 253s Found explicit loop category alias: r for refln 253s Target id: _space_group_symop.r 253s Target id: _atom_type.key 253s Target id: _refln.a_calc 253s Target id: _refln.b_meas 253s Target id: _cell.volume 253s Found explicit loop category alias: c for cell 253s Target id: _geom_hbond.distance_da 253s Found explicit loop category alias: g for geom_hbond 253s Found category used as item tag: subscribing 253s Set sub_subject to atom_site 253s Found category used as item tag: subscribing 253s Set sub_subject to atom_site 253s Target id: _cell.reciprocal_vector_c 253s Found explicit loop category alias: c for cell 253s Target id: _diffrn_orient_refln.hkl 253s Found explicit loop category alias: a for diffrn_orient_refln 253s Target id: _cell.convert_uij_to_betaij 253s Found explicit loop category alias: c for cell 253s Target id: _refln.f_squared_calc 253s Target id: _atom_sites_cartn_transform.mat_12 253s Target id: _refln.f_squared_meas 253s Target id: _cell.reciprocal_vector_a 253s Found explicit loop category alias: c for cell 253s Target id: _geom_hbond.distance_ha 253s Found explicit loop category alias: g for geom_hbond 253s Found category used as item tag: subscribing 253s Set sub_subject to atom_site 253s Found category used as item tag: subscribing 253s Set sub_subject to atom_site 253s Target id: _cell.atomic_mass 253s Target id: _atom_sites_cartn_transform.mat_21 253s Target id: _atom_sites_cartn_transform.matrix 253s Target id: _atom_site.cartn_xyz 253s Found explicit loop category alias: a for atom_site 253s Target id: _refln.f_complex 253s Found explicit loop category alias: r for refln 253s Found category used as item tag: subscribing 253s Set sub_subject to atom_type_scat 253s Target id: _refln.f_meas 253s Target id: _cell.vector_b 253s Target id: _atom_sites_fract_transform.vector 253s Found explicit loop category alias: t for atom_sites_fract_transform 253s Target id: _refln.intensity_calc 253s Target id: _cell.reciprocal_vector_b 253s Found explicit loop category alias: c for cell 253s Target id: _refln.sin_theta_over_lambda 253s Found explicit loop category alias: r for refln 253s Target id: _exptl_crystal_face.hkl 253s Found explicit loop category alias: f for exptl_crystal_face 253s Target id: _refln.a_meas 253s Target id: _diffrn_standard_refln.hkl 253s Found explicit loop category alias: d for diffrn_standard_refln 253s Target id: _cell.vector_c 253s Target id: _cell.metric_tensor 253s Found explicit loop category alias: c for cell 253s Target id: geom_contact 253s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 253s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 253s print('names in cat = %s' % repr(__pyallitems)) 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('names in cat -> %s' % repr(__pycitems)) 253s if len(__pycitems)==0: 253s __pydummy = ciffile['_model_site.label'] 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('After category creation, names in cat ->' + repr(__pycitems)) 253s 253s __loop_range1 = range(len(ciffile[__pycitems[0]])) 253s for __pi1 in __loop_range1: 253s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 253s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 253s 253s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 253s print('names in cat = %s' % repr(__pyallitems)) 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('names in cat -> %s' % repr(__pycitems)) 253s if len(__pycitems)==0: 253s __pydummy = ciffile['_model_site.label'] 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('After category creation, names in cat ->' + repr(__pycitems)) 253s 253s __loop_range2 = range(len(ciffile[__pycitems[0]])) 253s for __pi2 in __loop_range2: 253s if ciffile["_model_site.symop"][__pi2]!='1_555': 253s continue 253s 253s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 253s 253s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 253s 253s label = ciffile["_model_site.label"][__pi2] 253s 253s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 253s print('names in cat = %s' % repr(__pyallitems)) 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('names in cat -> %s' % repr(__pycitems)) 253s if len(__pycitems)==0: 253s __pydummy = ciffile['_space_group_symop.id'] 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('After category creation, names in cat ->' + repr(__pycitems)) 253s 253s __loop_range3 = range(len(ciffile[__pycitems[0]])) 253s for ns in __loop_range3: 253s 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]) 253s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 253s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 253s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 253s tran = list( StarList([i,j,k])) 253s bxyz = drel_runtime.drel_add(axyz,tran) 253s 253s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 253s 253s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 253s 253s if dradc: 253s continue 253s 253s 253s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 253s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 253s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 253s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 253s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 253s 253s 253s 253s 253s 253s 253s 253s 253s 253s 253s 253s 253s Target id: _atom_sites_cartn_transform.mat_13 253s Target id: _atom_type.number_in_cell 253s Found explicit loop category alias: t for atom_type 253s Target id: _model_site.adp_eigen_system 253s Target id: _atom_site_aniso.matrix_u 253s Found explicit loop category alias: a for atom_site_aniso 253s Target id: _space_group_symop.seitz_matrix 253s Target id: _cell.reciprocal_metric_tensor 253s Found explicit loop category alias: c for cell 253s Target id: _model_site.adp_matrix_beta 253s Found explicit loop category alias: m for model_site 253s Set sub_subject to atom_site 253s Set sub_subject to space_group_symop 253s Target id: _cell.vector_a 253s Target id: _cell_measurement_refln.hkl 253s Found explicit loop category alias: c for cell_measurement_refln 253s Target id: _atom_type_scat.dispersion 253s Found explicit loop category alias: s for atom_type_scat 253s Target id: _diffrn_reflns.limit_max 253s Found explicit loop category alias: t for diffrn_reflns 253s Target id: _atom_type_scat.cromer_mann_coeffs 253s Found explicit loop category alias: t for atom_type_scat 253s Target id: _atom_sites_cartn_transform.mat_31 253s Target id: _geom_angle.value 253s Found explicit loop category alias: a for geom_angle 253s Found category used as item tag: subscribing 253s Set sub_subject to atom_site 253s Target id: _atom_sites_cartn_transform.mat_32 253s Target id: _refine_ls.f_calc_precision 253s Target id: _refln.form_factor_table 253s Found explicit loop category alias: r for refln 253s Target id: _cell.reciprocal_angle_gamma 253s Found explicit loop category alias: c for cell 253s Target id: _refine_ls.r_factor_all 253s Target id: _model_site.type_symbol 253s Target id: _model_site.cartn_xyz 253s Found explicit loop category alias: m for model_site 253s Target id: _atom_site_aniso.type_symbol 253s Target id: _geom_contact.distance 253s Found explicit loop category alias: c for geom_contact 253s Found category used as item tag: subscribing 253s Set sub_subject to atom_site 253s Target id: _model_site.fract_xyz 253s Found explicit loop category alias: m for model_site 253s Found category used as item tag: subscribing 253s Set sub_subject to atom_site 253s Target id: geom_angle 253s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 253s dmin = ciffile['_geom.bond_distance_min'] 253s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 253s print('names in cat = %s' % repr(__pyallitems)) 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('names in cat -> %s' % repr(__pycitems)) 253s if len(__pycitems)==0: 253s __pydummy = ciffile['_model_site.label'] 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('After category creation, names in cat ->' + repr(__pycitems)) 253s 253s __loop_range1 = range(len(ciffile[__pycitems[0]])) 253s for i in __loop_range1: 253s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 253s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 253s print('names in cat = %s' % repr(__pyallitems)) 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('names in cat -> %s' % repr(__pycitems)) 253s if len(__pycitems)==0: 253s __pydummy = ciffile['_model_site.label'] 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('After category creation, names in cat ->' + repr(__pycitems)) 253s 253s __loop_range2 = range(len(ciffile[__pycitems[0]])) 253s for j in __loop_range2: 253s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 253s continue 253s 253s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 253s 253s d1 = numpy.linalg.norm( v1) 253s 253s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 253s continue 253s 253s 253s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 253s 253s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 253s print('names in cat = %s' % repr(__pyallitems)) 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('names in cat -> %s' % repr(__pycitems)) 253s if len(__pycitems)==0: 253s __pydummy = ciffile['_model_site.label'] 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('After category creation, names in cat ->' + repr(__pycitems)) 253s 253s __loop_range3 = range(len(ciffile[__pycitems[0]])) 253s __loop_range3 = [a for a in __loop_range3 if a > j] 253s for k in __loop_range3: 253s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 253s continue 253s 253s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 253s 253s d2 = numpy.linalg.norm( v2) 253s 253s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 253s continue 253s 253s 253s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 253s 253s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 253s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 253s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 253s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 253s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 253s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 253s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 253s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 253s 253s 253s 253s 253s 253s 253s 253s 253s Target id: _exptl_crystal.density_diffrn 253s Target id: _geom_bond.distance 253s Found explicit loop category alias: b for geom_bond 253s Found category used as item tag: subscribing 253s Set sub_subject to atom_site 253s Target id: _atom_site.type_symbol 253s Target id: _space_group_symop.t 253s Target id: _atom_type_scat.dispersion_imag 253s Found explicit loop category alias: q for atom_type_scat 253s Target id: _cell.reciprocal_orthogonal_matrix 253s Target id: atom_type 253s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 253s typelist = list() 253s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 253s print('names in cat = %s' % repr(__pyallitems)) 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('names in cat -> %s' % repr(__pycitems)) 253s if len(__pycitems)==0: 253s __pydummy = ciffile['_atom_site.label'] 253s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 253s print('After category creation, names in cat ->' + repr(__pycitems)) 253s 253s __loop_range1 = range(len(ciffile[__pycitems[0]])) 253s for __pi1 in __loop_range1: 253s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 253s if type not in typelist: 253s typelist = drel_runtime.aug_append(typelist,type) 253s 253s 253s 253s for type in copy(typelist): 253s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 253s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 253s 253s 253s 253s Target id: _atom_sites_cartn_transform.mat_11 253s Target id: _geom_hbond.distance_dh 253s Found explicit loop category alias: g for geom_hbond 253s Found category used as item tag: subscribing 253s Set sub_subject to atom_site 253s Found category used as item tag: subscribing 253s Set sub_subject to atom_site 253s Target id: _atom_site_aniso.matrix_b 253s Found explicit loop category alias: a for atom_site_aniso 253s Target id: _space_group.multiplicity 253s Target id: _atom_sites_cartn_transform.mat_22 253s Target id: _cell.reciprocal_angle_alpha 253s Found explicit loop category alias: c for cell 253s Target id: _refln.d_spacing 253s 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 }"] 253s 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 }'] 253s 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 }"] 253s 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 }'] 253s 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 }"] 253s 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 }'] 253s 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 }"] 253s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 253s def AtomType (s,ciffile): 253s m = len( s) 253s n = 1 253s 253s if m>1 and s[1] not in '0123456789': 253s n = 2 253s 253s 253s if m>2 and s[2] in '+-': 253s n = 3 253s 253s 253s if m>3 and s[3] in '+-': 253s n = 4 253s 253s 253s AtomType = s[0:n] 253s 253s 253s return AtomType 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 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 'Closest' (this is OK for category methods) 253s def Closest (v,w,ciffile): 253s d = numpy.subtract(v,w) 253s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 253s 253s Closest = list( [drel_runtime.drel_add(v,t),t]) 253s 253s 253s return Closest 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 WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 253s def SeitzFromJones (j,ciffile): 253s joneschrs = "123456xyz/,+- " 253s 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') 253s 253s axis = 0 253s 253s sign = 1 253s 253s inum = 0 253s 253s for i in range(0,numpy.subtract(len( j),1)+1,1): 253s c = j[i] 253s if c not in joneschrs: 253s print( 'illegal char in symmetry xyz') 253s 253s 253s if c==' ': 253s continue 253s 253s 253s if c==',': 253s axis = drel_runtime.aug_add(axis,1) 253s inum = 0 253s 253s sign = 1 253s 253s 253s elif c=='+': 253s sign = drel_runtime.drel_dot(+1,1) 253s 253s elif c=='-': 253s sign = drel_runtime.drel_dot(-1,1) 253s 253s elif c=='x': 253s s[axis,0] = sign 253s 253s elif c=='y': 253s s[axis,1] = sign 253s 253s elif c=='z': 253s s[axis,2] = sign 253s 253s else: 253s if inum==0: 253s m = int( c) 253s 253s if inum==1 and c!='/': 253s print( 'illegal num in symmetry xyz') 253s 253s 253s if inum==2: 253s n = int( c) 253s if n==5: 253s print( 'illegal translation in symmetry xyz') 253s 253s 253s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 253s 253s sign = 1 253s 253s 253s 253s inum = drel_runtime.aug_add(inum,1) 253s 253s 253s 253s 253s 253s SeitzFromJones = s 253s 253s 253s return SeitzFromJones 253s 253s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 253s def SymKey (s,ciffile): 253s if s=='.': 253s n = 1 253s 253s else: 253s n = int( s[0]) 253s 253s SymKey = n 253s 253s 253s return SymKey 253s 253s _refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 253s All recursive calls will set allow_defaults to False 253s Recursion watch: call stack: ['_refln.F_calc'] 253s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 253s Executing function for _refln.f_calc: 253s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 253s Aliases for _refln.f_complex: [] 253s Executing function for _refln.f_complex: 253s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 253s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 253s Executing function for _refln.hkl: 253s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 253s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 253s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 253s Function passed variables 0 0 3 253s Function passed variables 0 1 1 253s Function passed variables 1 1 1 253s Adding _refln.hkl, found pre-existing names: ['_refln.index_k', '_refln.f_meas', '_refln.index_h', '_refln.index_l'] 253s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 253s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 253s 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']} 253s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 253s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 253s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 253s Executing function for _refln.form_factor_table: 253s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 253s 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'])] 253s Executing function for _refln.sin_theta_over_lambda: 253s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 253s Function passed variables array([0, 0, 3]) 253s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 253s Aliases for _cell.reciprocal_metric_tensor: [] 253s Executing function for _cell.reciprocal_metric_tensor: 253s 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'] 253s Aliases for _cell.reciprocal_vector_a: [] 253s Executing function for _cell.reciprocal_vector_a: 253s 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'] 253s Aliases for _cell.vector_b: [] 253s Executing function for _cell.vector_b: 253s 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'] 253s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 253s Executing function for _cell.orthogonal_matrix: 253s _cell.length_a: is_value False provide_value True value '11.520(12)' 253s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 253s Multiply 11.52 and 0.9998942911478927 253s 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'] 253s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 253s Executing function for _cell.reciprocal_angle_gamma: 253s _cell.angle_alpha: is_value False provide_value True value '90.00000' 253s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 253s Multiply 6.123233995736766e-17 and -0.014539825647274367 253s _cell.angle_gamma: is_value False provide_value True value '90.00000' 253s _cell.angle_alpha: is_value False provide_value True value '90.00000' 253s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 253s Multiply 1.0 and 0.9998942911478927 253s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 253s Multiply 11.518782234023725 and 1.0 253s _cell.length_a: is_value False provide_value True value '11.520(12)' 253s Multiply -1 and 11.52 253s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 253s Multiply -11.52 and 0.9998942911478927 253s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 253s Multiply -11.518782234023725 and -1.6081226496766364e-16 253s _cell.length_b: is_value False provide_value True value '11.210(11)' 253s _cell.angle_alpha: is_value False provide_value True value '90.00000' 253s Multiply 11.21 and 1.0 253s _cell.length_a: is_value False provide_value True value '11.520(12)' 253s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 253s Multiply 11.52 and -0.014539825647274367 253s _cell.length_b: is_value False provide_value True value '11.210(11)' 253s _cell.angle_alpha: is_value False provide_value True value '90.00000' 253s Multiply 11.21 and 6.123233995736766e-17 253s _cell.length_c: is_value False provide_value True value '4.920(5)' 253s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 253s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 253s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 253s 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'] 253s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 253s Executing function for _cell.vector_c: 253s _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]] 253s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 253s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 253s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 253s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 253s _cell.volume: is_value False provide_value True value '635.3' 253s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 253s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 253s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 253s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 253s 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'] 253s Aliases for _cell.reciprocal_vector_b: [] 253s Executing function for _cell.reciprocal_vector_b: 253s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 253s 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'] 253s Aliases for _cell.vector_a: [] 253s Executing function for _cell.vector_a: 253s _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]] 253s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 253s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 253s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 253s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 253s _cell.volume: is_value False provide_value True value '635.3' 253s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 253s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 253s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 253s 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'] 253s Aliases for _cell.reciprocal_vector_c: [] 253s Executing function for _cell.reciprocal_vector_c: 253s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 253s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 253s _cell.volume: is_value False provide_value True value '635.3' 253s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 253s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 253s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 253s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 253s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 253s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 253s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 253s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 253s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 253s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 253s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 253s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 253s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 253s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 253s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 253s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 253s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 253s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 253s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 253s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 253s 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, 0.04131982492295893]] 253s 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, 0.04131982492295893]] 253s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 253s Function passed variables array([0, 1, 1]) 253s _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, 0.04131982492295893]] 253s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 253s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 253s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 253s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 253s Function passed variables array([1, 1, 1]) 253s _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, 0.04131982492295893]] 253s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 253s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 253s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 253s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 253s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.hkl', '_refln.index_k', '_refln.f_meas', '_refln.index_h', '_refln.index_l'] 253s _refln.hkl: is_value False provide_value False value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 253s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 253s 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']} 253s Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 253s Function passed variables 0.3049091767668818 253s names in cat = {'_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.number_in_cell', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.dispersion_source', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.analytical_mass_percent', '_atom_type.radius_contact', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.display_colour', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.electron_count', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_cu'} 253s names in cat -> ['_atom_type.number_in_cell', '_atom_type_scat.source', '_atom_type.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type.atomic_mass'] 253s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 253s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 253s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 253s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 253s Derivation of _diffrn_radiation.probe failed, None returned 253s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 253s Derivation of _refln.form_factor_table failed, None returned 253s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 253s Derivation of _refln.f_complex failed, None returned 253s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 253s All recursive calls will set allow_defaults to True 253s Recursion watch: call stack: ['_refln.F_calc'] 253s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 253s Executing function for _refln.f_calc: 253s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 253s Aliases for _refln.f_complex: [] 253s Executing function for _refln.f_complex: 253s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 253s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 253s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 253s Executing function for _refln.form_factor_table: 253s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 253s Function passed variables 0.3049091767668818 253s names in cat = {'_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.number_in_cell', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.dispersion_source', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.analytical_mass_percent', '_atom_type.radius_contact', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.display_colour', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.electron_count', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_cu'} 253s names in cat -> ['_atom_type.number_in_cell', '_atom_type_scat.source', '_atom_type.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type.atomic_mass'] 253s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 253s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 253s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 253s Set _diffrn_radiation.probe to derived value 'x-ray' 253s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 253s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 253s Executing function for _atom_type_scat.cromer_mann_coeffs: 253s 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'] 253s Aliases for _atom_type_scat.cromer_mann_c: [] 253s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 253s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 253s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag'] 253s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 253s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 253s 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']} 253s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 253s 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'] 253s Aliases for _atom_type_scat.cromer_mann_a1: [] 253s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 253s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 253s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 253s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 253s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 253s 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']} 253s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 253s 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'] 253s Aliases for _atom_type_scat.cromer_mann_b1: [] 253s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 253s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 253s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 253s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 253s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 253s 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']} 253s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 253s 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'] 253s Aliases for _atom_type_scat.cromer_mann_a2: [] 253s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 253s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 253s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 253s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 253s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 253s 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']} 253s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 253s 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'] 253s Aliases for _atom_type_scat.cromer_mann_b2: [] 253s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 253s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 253s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 253s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 253s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 253s 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']} 253s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 253s 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'] 253s Aliases for _atom_type_scat.cromer_mann_a3: [] 253s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 253s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 253s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 253s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 253s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 253s 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']} 253s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 253s 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'] 253s Aliases for _atom_type_scat.cromer_mann_b3: [] 253s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 253s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 253s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 253s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 253s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 253s 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']} 253s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 253s 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'] 253s Aliases for _atom_type_scat.cromer_mann_a4: [] 253s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 253s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 253s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 253s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 253s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 253s 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']} 253s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 253s 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'] 253s Aliases for _atom_type_scat.cromer_mann_b4: [] 253s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 253s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 253s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 253s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 253s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 253s 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']} 253s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 253s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 253s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 253s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 253s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 253s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 253s _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]] 253s 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']} 253s 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]] 253s Multiply -1 and 13.2771 253s Multiply -13.2771 and 0.3049091767668818 253s Multiply -4.048309630851566 and 0.3049091767668818 253s Multiply 3.0485 and 0.2910189898159272 253s Multiply -1 and 5.7011 253s Multiply -5.7011 and 0.3049091767668818 253s Multiply -1.7383177076656697 and 0.3049091767668818 253s Multiply 2.2868 and 0.5885878879015392 253s Multiply -1 and 0.3239 253s Multiply -0.3239 and 0.3049091767668818 253s Multiply -0.09876008235479301 and 0.3049091767668818 253s Multiply 1.5463 and 0.9703360197013864 253s Multiply -1 and 32.9089 253s Multiply -32.9089 and 0.3049091767668818 253s Multiply -10.034225607303636 and 0.3049091767668818 253s Multiply 0.867 and 0.04690985632547547 253s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 253s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 253s _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]] 253s Multiply -1 and 20.8439 253s Multiply -20.8439 and 0.3049091767668818 253s Multiply -6.355496389611208 and 0.3049091767668818 253s Multiply 2.31 and 0.14401336487207397 253s Multiply -1 and 10.2075 253s Multiply -10.2075 and 0.3049091767668818 253s Multiply -3.1123604218479457 and 0.3049091767668818 253s Multiply 1.02 and 0.3871328922666994 253s Multiply -1 and 0.5687 253s Multiply -0.5687 and 0.3049091767668818 253s Multiply -0.17340184882732568 and 0.3049091767668818 253s Multiply 1.5886 and 0.9485015883890924 253s Multiply -1 and 51.6512 253s Multiply -51.6512 and 0.3049091767668818 253s Multiply -15.748924871021565 and 0.3049091767668818 253s Multiply 0.865 and 0.008213372031351644 253s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 253s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 253s _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]] 253s Multiply -1 and 10.5109 253s Multiply -10.5109 and 0.3049091767668818 253s Multiply -3.204869866079018 and 0.3049091767668818 253s Multiply 0.493002 and 0.3763656132000126 253s Multiply -1 and 26.1257 253s Multiply -26.1257 and 0.3049091767668818 253s Multiply -7.965965679458523 and 0.3049091767668818 253s Multiply 0.322912 and 0.08813407561264751 253s Multiply -1 and 3.14236 253s Multiply -3.14236 and 0.3049091767668818 253s Multiply -0.9581344007051786 and 0.3049091767668818 253s Multiply 0.140191 and 0.746661030437359 253s Multiply -1 and 57.7997 253s Multiply -57.7997 and 0.3049091767668818 253s Multiply -17.62365894437274 and 0.3049091767668818 253s Multiply 0.04081 and 0.004637335421289799 253s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 253s Function passed variables 0.11099266814183356 253s names in cat = {'_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.number_in_cell', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.dispersion_source', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.analytical_mass_percent', '_atom_type.radius_contact', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.display_colour', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.electron_count', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_cu'} 253s names in cat -> ['_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.source', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_mass'] 253s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 253s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 253s _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]] 253s Multiply -1 and 13.2771 253s Multiply -13.2771 and 0.11099266814183356 253s Multiply -1.4736607541859386 and 0.11099266814183356 253s Multiply 3.0485 and 0.8491108472655889 253s Multiply -1 and 5.7011 253s Multiply -5.7011 and 0.11099266814183356 253s Multiply -0.6327803003434074 and 0.11099266814183356 253s Multiply 2.2868 and 0.9321756896230838 253s Multiply -1 and 0.3239 253s Multiply -0.3239 and 0.11099266814183356 253s Multiply -0.035950525211139894 and 0.11099266814183356 253s Multiply 1.5463 and 0.9960177057338953 253s Multiply -1 and 32.9089 253s Multiply -32.9089 and 0.11099266814183356 253s Multiply -3.652646616612787 and 0.11099266814183356 253s Multiply 0.867 and 0.6666987436723895 253s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 253s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 253s _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]] 253s Multiply -1 and 20.8439 253s Multiply -20.8439 and 0.11099266814183356 253s Multiply -2.3135200754815646 and 0.11099266814183356 253s Multiply 2.31 and 0.7735354603668174 253s Multiply -1 and 10.2075 253s Multiply -10.2075 and 0.11099266814183356 253s Multiply -1.132957660057766 and 0.11099266814183356 253s Multiply 1.02 and 0.8818352837078964 253s Multiply -1 and 0.5687 253s Multiply -0.5687 and 0.11099266814183356 253s Multiply -0.06312153037226075 and 0.11099266814183356 253s Multiply 1.5886 and 0.9930184579202513 253s Multiply -1 and 51.6512 253s Multiply -51.6512 and 0.11099266814183356 253s Multiply -5.732904500727474 and 0.11099266814183356 253s Multiply 0.865 and 0.5292415332474728 253s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 253s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 253s _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]] 253s Multiply -1 and 10.5109 253s Multiply -10.5109 and 0.11099266814183356 253s Multiply -1.1666328355719984 and 0.11099266814183356 253s Multiply 0.493002 and 0.8785454022227172 253s Multiply -1 and 26.1257 253s Multiply -26.1257 and 0.11099266814183356 253s Multiply -2.899761150073101 and 0.11099266814183356 253s Multiply 0.322912 and 0.7248052890535748 253s Multiply -1 and 3.14236 253s Multiply -3.14236 and 0.11099266814183356 253s Multiply -0.3487789206621721 and 0.11099266814183356 253s Multiply 0.140191 and 0.9620278265607721 253s Multiply -1 and 57.7997 253s Multiply -57.7997 and 0.11099266814183356 253s Multiply -6.415342920797538 and 0.11099266814183356 253s Multiply 0.04081 and 0.49063440175116685 253s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 253s Function passed variables 0.11971570659257973 253s names in cat = {'_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.length_neutron', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.number_in_cell', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.dispersion_source', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.analytical_mass_percent', '_atom_type.radius_contact', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.display_colour', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.electron_count', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_cu'} 253s names in cat -> ['_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.source', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_mass'] 253s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 253s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 253s _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]] 253s Multiply -1 and 13.2771 253s Multiply -13.2771 and 0.11971570659257973 253s Multiply -1.5894774080003404 and 0.11971570659257973 253s Multiply 3.0485 and 0.8267231443789187 253s Multiply -1 and 5.7011 253s Multiply -5.7011 and 0.11971570659257973 253s Multiply -0.6825112148549564 and 0.11971570659257973 253s Multiply 2.2868 and 0.9215416430914565 253s Multiply -1 and 0.3239 253s Multiply -0.3239 and 0.11971570659257973 253s Multiply -0.038775917365336574 and 0.11971570659257973 253s Multiply 1.5463 and 0.9953686714839597 253s Multiply -1 and 32.9089 253s Multiply -32.9089 and 0.11971570659257973 253s Multiply -3.9397122166845473 and 0.11971570659257973 253s Multiply 0.867 and 0.6239747152965283 253s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 253s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 253s _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]] 253s Multiply -1 and 20.8439 253s Multiply -20.8439 and 0.11971570659257973 253s Multiply -2.495342216645073 and 0.11971570659257973 253s Multiply 2.31 and 0.7417584286682923 253s Multiply -1 and 10.2075 253s Multiply -10.2075 and 0.11971570659257973 253s Multiply -1.2219980750437576 and 0.11971570659257973 253s Multiply 1.02 and 0.8639050923674326 253s Multiply -1 and 0.5687 253s Multiply -0.5687 and 0.11971570659257973 253s Multiply -0.06808232233920009 and 0.11971570659257973 253s Multiply 1.5886 and 0.9918826021322389 253s Multiply -1 and 51.6512 253s Multiply -51.6512 and 0.11971570659257973 253s Multiply -6.183459904354654 and 0.11971570659257973 253s Multiply 0.865 and 0.4769911834315143 253s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 253s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 253s _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]] 253s Multiply -1 and 10.5109 253s Multiply -10.5109 and 0.11971570659257973 253s Multiply -1.258319820423946 and 0.11971570659257973 253s Multiply 0.493002 and 0.8601567435315477 253s Multiply -1 and 26.1257 253s Multiply -26.1257 and 0.11971570659257973 253s Multiply -3.12765663572576 and 0.11971570659257973 253s Multiply 0.322912 and 0.6876814038335245 253s Multiply -1 and 3.14236 253s Multiply -3.14236 and 0.11971570659257973 253s Multiply -0.3761898477682588 and 0.11971570659257973 253s Multiply 0.140191 and 0.9559632257698577 253s Multiply -1 and 57.7997 253s Multiply -57.7997 and 0.11971570659257973 253s Multiply -6.919531926339131 and 0.11971570659257973 253s Multiply 0.04081 and 0.43675772011205416 253s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 253s Adding _refln.form_factor_table, found pre-existing names: ['_refln.hkl', '_refln.index_k', '_refln.f_meas', '_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.index_l'] 253s _refln.hkl: is_value False provide_value False value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 253s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 253s 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']} 253s Set _refln.form_factor_table to derived value [{'o': np.float64(4.025055605205535), 'c': np.float64(2.4570406130885556), 'h': np.float64(0.3219109568396505)}, {'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)}] 253s Function passed variables array([0, 0, 3]) {'o': np.float64(4.025055605205535), 'c': np.float64(2.4570406130885556), 'h': np.float64(0.3219109568396505)} 253s names in cat = {'_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_x', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site.disorder_assembly', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.description', '_atom_site_aniso.B_22_su'} 253s names in cat -> ['_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13'] 253s _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'] 253s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 253s 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'])] 253s Executing function for _atom_site.site_symmetry_multiplicity: 253s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 253s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 253s Executing function for _atom_site.fract_xyz: 253s _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)'] 253s _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)'] 253s _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)'] 253s Function passed variables 0.5505 0.6374 0.1605 253s Function passed variables 0.4009 0.5162 0.229 253s Function passed variables 0.2501 0.5707 0.6014 253s Function passed variables 0.417 0.693 0.4954 253s Function passed variables 0.3145 0.6704 0.6425 253s Function passed variables 0.2789 0.7488 0.8378 253s Function passed variables 0.3417 0.8529 0.8859 253s Function passed variables 0.4445 0.8778 0.7425 253s Function passed variables 0.4797 0.7975 0.5487 253s Function passed variables 0.4549 0.6092 0.2873 253s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.adp_type'] 253s _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)'] 253s _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]] 253s 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']} 253s 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]] 253s Function passed variables [0.5505, 0.6374, 0.1605] 253s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 253s names in cat -> ['_space_group_symop.operation_xyz'] 253s _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'] 253s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 253s Aliases for _space_group_symop.r: [] 253s Executing function for _space_group_symop.r: 253s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 253s Aliases for _space_group_symop.seitz_matrix: [] 253s Executing function for _space_group_symop.seitz_matrix: 253s _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'] 253s Function passed variables '+x,+y,+z' 253s Multiply 1 and 1 253s Multiply 1 and 1 253s Multiply 1 and 1 253s Function passed variables '1/2-x,1/2+y,-z' 253s Multiply 1 and 1 253s Multiply -1 and 1 253s Multiply 1 and 1 253s Multiply 1 and 1 253s Multiply -1 and 1 253s Function passed variables '-x,-y,-z' 253s Multiply -1 and 1 253s Multiply -1 and 1 253s Multiply -1 and 1 253s Function passed variables '1/2+x,1/2-y,+z' 253s Multiply 1 and 1 253s Multiply 1 and 1 253s Multiply 1 and 1 253s Multiply -1 and 1 253s Multiply 1 and 1 253s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 253s _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'] 253s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 253s 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']} 253s 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]]] 253s 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]] 253s 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]] 253s 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]] 253s 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]] 253s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 253s _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'] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s 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']} 253s 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]]] 253s 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] 253s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 253s Aliases for _space_group_symop.t: [] 253s Executing function for _space_group_symop.t: 253s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 253s Function passed variables array([[1., 0., 0., 0.], 253s [0., 1., 0., 0.], 253s [0., 0., 1., 0.], 253s [0., 0., 0., 1.]]) 253s Function passed variables array([[-1. , 0. , 0. , 0.5], 253s [ 0. , 1. , 0. , 0.5], 253s [ 0. , 0. , -1. , 0. ], 253s [ 0. , 0. , 0. , 1. ]]) 253s Function passed variables array([[-1., 0., 0., 0.], 253s [ 0., -1., 0., 0.], 253s [ 0., 0., -1., 0.], 253s [ 0., 0., 0., 1.]]) 253s Function passed variables array([[ 1. , 0. , 0. , 0.5], 253s [ 0. , -1. , 0. , 0.5], 253s [ 0. , 0. , 1. , 0. ], 253s [ 0. , 0. , 0. , 1. ]]) 253s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 253s _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]]] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s 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']} 253s 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]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[-1., 0., 0.], 253s [ 0., 1., 0.], 253s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[-1., 0., 0.], 253s [ 0., -1., 0.], 253s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[ 1., 0., 0.], 253s [ 0., -1., 0.], 253s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 253s Aliases for _space_group.multiplicity: [] 253s Executing function for _space_group.multiplicity: 253s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 253s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 253s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Set _space_group.multiplicity to derived value 4 253s Function passed variables [0.4009, 0.5162, 0.229] 253s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 253s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 253s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[1., 0., 0.], 253s [0., 1., 0.], 253s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[-1., 0., 0.], 253s [ 0., 1., 0.], 253s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[-1., 0., 0.], 253s [ 0., -1., 0.], 253s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[ 1., 0., 0.], 253s [ 0., -1., 0.], 253s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group.multiplicity: is_value True provide_value True value 4 253s Function passed variables [0.2501, 0.5707, 0.6014] 253s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 253s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 253s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[1., 0., 0.], 253s [0., 1., 0.], 253s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[-1., 0., 0.], 253s [ 0., 1., 0.], 253s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[-1., 0., 0.], 253s [ 0., -1., 0.], 253s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[ 1., 0., 0.], 253s [ 0., -1., 0.], 253s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group.multiplicity: is_value True provide_value True value 4 253s Function passed variables [0.417, 0.693, 0.4954] 253s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 253s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 253s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[1., 0., 0.], 253s [0., 1., 0.], 253s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[-1., 0., 0.], 253s [ 0., 1., 0.], 253s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[-1., 0., 0.], 253s [ 0., -1., 0.], 253s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[ 1., 0., 0.], 253s [ 0., -1., 0.], 253s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group.multiplicity: is_value True provide_value True value 4 253s Function passed variables [0.3145, 0.6704, 0.6425] 253s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 253s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 253s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[1., 0., 0.], 253s [0., 1., 0.], 253s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[-1., 0., 0.], 253s [ 0., 1., 0.], 253s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[-1., 0., 0.], 253s [ 0., -1., 0.], 253s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[ 1., 0., 0.], 253s [ 0., -1., 0.], 253s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group.multiplicity: is_value True provide_value True value 4 253s Function passed variables [0.2789, 0.7488, 0.8378] 253s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 253s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 253s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[1., 0., 0.], 253s [0., 1., 0.], 253s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[-1., 0., 0.], 253s [ 0., 1., 0.], 253s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[-1., 0., 0.], 253s [ 0., -1., 0.], 253s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[ 1., 0., 0.], 253s [ 0., -1., 0.], 253s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group.multiplicity: is_value True provide_value True value 4 253s Function passed variables [0.3417, 0.8529, 0.8859] 253s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 253s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 253s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[1., 0., 0.], 253s [0., 1., 0.], 253s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[-1., 0., 0.], 253s [ 0., 1., 0.], 253s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[-1., 0., 0.], 253s [ 0., -1., 0.], 253s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[ 1., 0., 0.], 253s [ 0., -1., 0.], 253s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group.multiplicity: is_value True provide_value True value 4 253s Function passed variables [0.4445, 0.8778, 0.7425] 253s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 253s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 253s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[1., 0., 0.], 253s [0., 1., 0.], 253s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[-1., 0., 0.], 253s [ 0., 1., 0.], 253s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[-1., 0., 0.], 253s [ 0., -1., 0.], 253s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[ 1., 0., 0.], 253s [ 0., -1., 0.], 253s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group.multiplicity: is_value True provide_value True value 4 253s Function passed variables [0.4797, 0.7975, 0.5487] 253s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 253s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 253s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[1., 0., 0.], 253s [0., 1., 0.], 253s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[-1., 0., 0.], 253s [ 0., 1., 0.], 253s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[-1., 0., 0.], 253s [ 0., -1., 0.], 253s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[ 1., 0., 0.], 253s [ 0., -1., 0.], 253s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group.multiplicity: is_value True provide_value True value 4 253s Function passed variables [0.4549, 0.6092, 0.2873] 253s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 253s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 253s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[1., 0., 0.], 253s [0., 1., 0.], 253s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[-1., 0., 0.], 253s [ 0., 1., 0.], 253s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[-1., 0., 0.], 253s [ 0., -1., 0.], 253s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 253s Multiply array([[ 1., 0., 0.], 253s [ 0., -1., 0.], 253s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 253s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 253s _space_group.multiplicity: is_value True provide_value True value 4 253s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.adp_type'] 253s _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]] 253s _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] 253s 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']} 253s 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] 253s _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'] 253s Multiply 4.0 and 1.0 253s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 253s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 253s Executing function for _atom_site.type_symbol: 253s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 253s Function passed variables 'o1' 253s Function passed variables 'o2' 253s Function passed variables 'o3' 253s Function passed variables 'c1' 253s Function passed variables 'c2' 253s Function passed variables 'c3' 253s Function passed variables 'c4' 253s Function passed variables 'c5' 253s Function passed variables 'c6' 253s Function passed variables 'c7' 253s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.adp_type'] 253s _atom_site.site_symmetry_multiplicity: is_value True provide_value False value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 253s Turning [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] into string 253s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 253s 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']} 253s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 253s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 253s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 253s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 253s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 253s _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'] 253s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 253s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 253s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 253s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 253s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 253s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 253s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 253s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 253s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 253s _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]] 254s 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]] 254s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 254s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 254s Executing function for _atom_type_scat.dispersion: 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s Function passed variables 0.047 0.032 254s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 254s Aliases for _reflns.apply_dispersion_to_fcalc: [] 254s **Tried pullbacks, obtained for reflns {} 254s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 254s Function passed variables 0.017 0.009 254s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 254s Function passed variables 0.0 0.0 254s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 254s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 254s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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']} 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 254s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 254s Executing function for _atom_site.tensor_beta: 254s _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)'] 254s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 254s Function passed variables 'o1' 'uani' 0.035 None 254s names in cat = {'_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 254s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13'] 254s _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)'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 254s Aliases for _atom_site_aniso.matrix_u: [] 254s Executing function for _atom_site_aniso.matrix_u: 254s _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)'] 254s _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)'] 254s _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)'] 254s _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)'] 254s _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)'] 254s _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)'] 254s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 254s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 254s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 254s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 254s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 254s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 254s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 254s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 254s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 254s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 254s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_33', '_atom_site_aniso.label', '_atom_site_aniso.u_22', '_atom_site_aniso.u_11', '_atom_site_aniso.u_13', '_atom_site_aniso.u_12', '_atom_site_aniso.u_23'] 254s _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)'] 254s _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]]] 254s 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']} 254s 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]]] 254s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 254s Aliases for _cell.convert_uij_to_betaij: [] 254s Executing function for _cell.convert_uij_to_betaij: 254s Multiply 1.4142 and 3.141592653589793 254s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 254s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 254s Executing function for _cell.reciprocal_length_a: 254s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 254s Set _cell.reciprocal_length_a to derived value np.float64(0.08681441838501497) 254s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 254s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 254s Executing function for _cell.reciprocal_length_b: 254s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 254s Set _cell.reciprocal_length_b to derived value np.float64(0.08920574309994762) 254s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 254s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 254s Executing function for _cell.reciprocal_length_c: 254s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 254s Set _cell.reciprocal_length_c to derived value np.float64(0.20327278451125455) 254s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 254s [0. , 0.08920574, 0. ], 254s [0. , 0. , 0.20327278]]) 254s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 254s [0. , 0.39632687, 0. ], 254s [0. , 0. , 0.90310853]]) 254s Multiply matrix([[0.3857026 , 0. , 0. ], 254s [0. , 0.39632687, 0. ], 254s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 254s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 254s [-0.00317061, 0.01307879, -0.00277429], 254s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 254s [0. , 0.39632687, 0. ], 254s [0. , 0. , 0.90310853]]) 254s Function passed variables 'o2' 'uiso' 0.033 None 254s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 254s Aliases for _cell.convert_uiso_to_uij: [] 254s Executing function for _cell.convert_uiso_to_uij: 254s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 254s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 254s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 254s Executing function for _cell.reciprocal_angle_beta: 254s _cell.angle_alpha: is_value False provide_value True value '90.00000' 254s _cell.angle_gamma: is_value False provide_value True value '90.00000' 254s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 254s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 254s _cell.angle_alpha: is_value False provide_value True value '90.00000' 254s _cell.angle_gamma: is_value False provide_value True value '90.00000' 254s Multiply 1.0 and 1.0 254s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 254s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 254s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 254s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 254s Executing function for _cell.reciprocal_angle_alpha: 254s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 254s _cell.angle_gamma: is_value False provide_value True value '90.00000' 254s Multiply -0.014539825647274367 and 6.123233995736766e-17 254s _cell.angle_alpha: is_value False provide_value True value '90.00000' 254s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 254s _cell.angle_gamma: is_value False provide_value True value '90.00000' 254s Multiply 0.9998942911478927 and 1.0 254s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 254s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 254s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 254s 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]] 254s 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]] 254s _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, 0.903108525161651]] 254s Multiply array([[0.3857026 , 0. , 0. ], 254s [0. , 0.39632687, 0. ], 254s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 254s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 254s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 254s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 254s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 254s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 254s [0. , 0.39632687, 0. ], 254s [0. , 0. , 0.90310853]]) 254s Function passed variables 'o3' 'uani' 0.043 None 254s names in cat = {'_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 254s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U'] 254s _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)'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _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]]] 254s _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, 0.903108525161651]] 254s Multiply array([[0.3857026 , 0. , 0. ], 254s [0. , 0.39632687, 0. ], 254s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 254s [-0.003, 0.033, -0.007], 254s [ 0.018, -0.007, 0.064]]) 254s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 254s [-0.00118898, 0.01307879, -0.00277429], 254s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 254s [0. , 0.39632687, 0. ], 254s [0. , 0. , 0.90310853]]) 254s Function passed variables 'c1' 'uani' 0.029 None 254s names in cat = {'_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 254s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U'] 254s _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)'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _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]]] 254s _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, 0.903108525161651]] 254s Multiply array([[0.3857026 , 0. , 0. ], 254s [0. , 0.39632687, 0. ], 254s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 254s [ 0. , 0.036, -0.004], 254s [ 0.005, -0.004, 0.023]]) 254s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 254s [ 0. , 0.01426777, -0.00158531], 254s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 254s [0. , 0.39632687, 0. ], 254s [0. , 0. , 0.90310853]]) 254s Function passed variables 'c2' 'uani' 0.031 None 254s names in cat = {'_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 254s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U'] 254s _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)'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _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]]] 254s _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, 0.903108525161651]] 254s Multiply array([[0.3857026 , 0. , 0. ], 254s [0. , 0.39632687, 0. ], 254s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 254s [ 0.003, 0.032, -0.007], 254s [ 0.003, -0.007, 0.035]]) 254s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 254s [ 0.00118898, 0.01268246, -0.00277429], 254s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 254s [0. , 0.39632687, 0. ], 254s [0. , 0. , 0.90310853]]) 254s Function passed variables 'c3' 'uani' 0.04 None 254s names in cat = {'_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 254s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U'] 254s _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)'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _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]]] 254s _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, 0.903108525161651]] 254s Multiply array([[0.3857026 , 0. , 0. ], 254s [0. , 0.39632687, 0. ], 254s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 254s [ 0.011, 0.041, -0.01 ], 254s [ 0.003, -0.01 , 0.035]]) 254s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 254s [ 0.0043596 , 0.0162494 , -0.00396327], 254s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 254s [0. , 0.39632687, 0. ], 254s [0. , 0. , 0.90310853]]) 254s Function passed variables 'c4' 'uani' 0.045 None 254s names in cat = {'_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 254s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U'] 254s _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)'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _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]]] 254s _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, 0.903108525161651]] 254s Multiply array([[0.3857026 , 0. , 0. ], 254s [0. , 0.39632687, 0. ], 254s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 254s [ 0.014, 0.034, -0.01 ], 254s [-0.006, -0.01 , 0.045]]) 254s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 254s [ 0.00554858, 0.01347511, -0.00396327], 254s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 254s [0. , 0.39632687, 0. ], 254s [0. , 0. , 0.90310853]]) 254s Function passed variables 'c5' 'uani' 0.045 None 254s names in cat = {'_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 254s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U'] 254s _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)'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _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]]] 254s _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, 0.903108525161651]] 254s Multiply array([[0.3857026 , 0. , 0. ], 254s [0. , 0.39632687, 0. ], 254s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 254s [ 0.011, 0.042, -0.01 ], 254s [-0.002, -0.01 , 0.035]]) 254s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 254s [ 0.0043596 , 0.01664573, -0.00396327], 254s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 254s [0. , 0.39632687, 0. ], 254s [0. , 0. , 0.90310853]]) 254s Function passed variables 'c6' 'uani' 0.038 None 254s names in cat = {'_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 254s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U'] 254s _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)'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _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]]] 254s _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, 0.903108525161651]] 254s Multiply array([[0.3857026 , 0. , 0. ], 254s [0. , 0.39632687, 0. ], 254s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 254s [ 0.003, 0.026, -0.005], 254s [-0.002, -0.005, 0.044]]) 254s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 254s [ 0.00118898, 0.0103045 , -0.00198163], 254s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 254s [0. , 0.39632687, 0. ], 254s [0. , 0. , 0.90310853]]) 254s Function passed variables 'c7' 'uani' 0.029 None 254s names in cat = {'_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_33', '_atom_site_aniso.label', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_22_su'} 254s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_U'] 254s _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)'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 254s _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]]] 254s _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, 0.903108525161651]] 254s Multiply array([[0.3857026 , 0. , 0. ], 254s [0. , 0.39632687, 0. ], 254s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 254s [ 0.005, 0.028, -0.002], 254s [ 0.006, -0.002, 0.031]]) 254s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 254s [ 0.00198163, 0.01109715, -0.00079265], 254s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 254s [0. , 0.39632687, 0. ], 254s [0. , 0. , 0.90310853]]) 254s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.label', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.adp_type'] 254s _atom_site.site_symmetry_multiplicity: is_value True provide_value False value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 254s Turning [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] into string 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s 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']} 254s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 254s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 254s Aliases for _space_group_symop.rt: [] 254s Executing function for _space_group_symop.rt: 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Function passed variables array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Function passed variables array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Function passed variables array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Function passed variables array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.t'] 254s _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]]] 254s _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]]] 254s 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']} 254s 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]]] 254s 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]] 254s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 254s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 254s Multiply 6.283185307179586 and 0.48150000000000004 254s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 254s [-0.00122291, 0.00518347, -0.00250548], 254s [ 0.00592163, -0.00250548, 0.03507102]]) 254s _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]]] 254s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 254s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 254s Multiply 6.283185307179586 and -0.48150000000000004 254s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 254s [-0.00122291, 0.00518347, -0.00250548], 254s [ 0.00592163, -0.00250548, 0.03507102]]) 254s _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]]] 254s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 254s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 254s Multiply 6.283185307179586 and -0.48150000000000004 254s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 254s [-0.00122291, 0.00518347, -0.00250548], 254s [ 0.00592163, -0.00250548, 0.03507102]]) 254s _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]]] 254s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 254s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 254s Multiply 6.283185307179586 and 0.48150000000000004 254s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 254s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 254s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 254s _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]]] 254s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 254s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 254s Multiply 6.283185307179586 and 0.687 254s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 254s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 254s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 254s _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]]] 254s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 254s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 254s Multiply 6.283185307179586 and -0.687 254s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 254s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 254s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 254s _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]]] 254s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 254s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 254s Multiply 6.283185307179586 and -0.687 254s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 254s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 254s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 254s _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]]] 254s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 254s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 254s Multiply 6.283185307179586 and 0.687 254s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 254s [-0.00045859, 0.00518347, -0.00250548], 254s [ 0.00626996, -0.00250548, 0.05219872]]) 254s _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]]] 254s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 254s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 254s Multiply 6.283185307179586 and 1.8042000000000002 254s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 254s [-0.00045859, 0.00518347, -0.00250548], 254s [ 0.00626996, -0.00250548, 0.05219872]]) 254s _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]]] 254s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 254s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 254s Multiply 6.283185307179586 and -1.8042000000000002 254s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 254s [-0.00045859, 0.00518347, -0.00250548], 254s [ 0.00626996, -0.00250548, 0.05219872]]) 254s _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]]] 254s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 254s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 254s Multiply 6.283185307179586 and -1.8042000000000002 254s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 254s [-0.00045859, 0.00518347, -0.00250548], 254s [ 0.00626996, -0.00250548, 0.05219872]]) 254s _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]]] 254s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 254s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 254s Multiply 6.283185307179586 and 1.8042000000000002 254s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 254s [ 0. , 0.0056547 , -0.0014317 ], 254s [ 0.00174166, -0.0014317 , 0.01875892]]) 254s _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]]] 254s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 254s Multiply 6.283185307179586 and 1.4862 254s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 254s [ 0. , 0.0056547 , -0.0014317 ], 254s [ 0.00174166, -0.0014317 , 0.01875892]]) 254s _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]]] 254s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 254s Multiply 6.283185307179586 and -1.4862 254s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 254s [ 0. , 0.0056547 , -0.0014317 ], 254s [ 0.00174166, -0.0014317 , 0.01875892]]) 254s _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]]] 254s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 254s Multiply 6.283185307179586 and -1.4862 254s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 254s [ 0. , 0.0056547 , -0.0014317 ], 254s [ 0.00174166, -0.0014317 , 0.01875892]]) 254s _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]]] 254s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 254s Multiply 6.283185307179586 and 1.4862 254s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 254s [ 0.00045859, 0.0050264 , -0.00250548], 254s [ 0.00104499, -0.00250548, 0.02854618]]) 254s _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]]] 254s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 254s Multiply 6.283185307179586 and 1.9274999999999998 254s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 254s [ 0.00045859, 0.0050264 , -0.00250548], 254s [ 0.00104499, -0.00250548, 0.02854618]]) 254s _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]]] 254s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 254s Multiply 6.283185307179586 and -1.9274999999999998 254s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 254s [ 0.00045859, 0.0050264 , -0.00250548], 254s [ 0.00104499, -0.00250548, 0.02854618]]) 254s _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]]] 254s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 254s Multiply 6.283185307179586 and -1.9274999999999998 254s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 254s [ 0.00045859, 0.0050264 , -0.00250548], 254s [ 0.00104499, -0.00250548, 0.02854618]]) 254s _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]]] 254s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 254s Multiply 6.283185307179586 and 1.9274999999999998 254s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 254s [ 0.00168151, 0.00644007, -0.00357926], 254s [ 0.00104499, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 254s Multiply 6.283185307179586 and 2.5134 254s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 254s [ 0.00168151, 0.00644007, -0.00357926], 254s [ 0.00104499, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 254s Multiply 6.283185307179586 and -2.5134 254s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 254s [ 0.00168151, 0.00644007, -0.00357926], 254s [ 0.00104499, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 254s Multiply 6.283185307179586 and -2.5134 254s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 254s [ 0.00168151, 0.00644007, -0.00357926], 254s [ 0.00104499, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 254s Multiply 6.283185307179586 and 2.5134 254s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 254s [ 0.0021401 , 0.00534055, -0.00357926], 254s [-0.00208999, -0.00357926, 0.03670223]]) 254s _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]]] 254s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 254s Multiply 6.283185307179586 and 2.6577 254s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 254s [ 0.0021401 , 0.00534055, -0.00357926], 254s [-0.00208999, -0.00357926, 0.03670223]]) 254s _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]]] 254s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 254s Multiply 6.283185307179586 and -2.6577 254s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 254s [ 0.0021401 , 0.00534055, -0.00357926], 254s [-0.00208999, -0.00357926, 0.03670223]]) 254s _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]]] 254s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 254s Multiply 6.283185307179586 and -2.6577 254s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 254s [ 0.0021401 , 0.00534055, -0.00357926], 254s [-0.00208999, -0.00357926, 0.03670223]]) 254s _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]]] 254s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 254s Multiply 6.283185307179586 and 2.6577 254s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 254s [ 0.00168151, 0.00659715, -0.00357926], 254s [-0.00069666, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 254s Multiply 6.283185307179586 and 2.2275 254s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 254s [ 0.00168151, 0.00659715, -0.00357926], 254s [-0.00069666, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 254s Multiply 6.283185307179586 and -2.2275 254s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 254s [ 0.00168151, 0.00659715, -0.00357926], 254s [-0.00069666, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 254s Multiply 6.283185307179586 and -2.2275 254s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 254s [ 0.00168151, 0.00659715, -0.00357926], 254s [-0.00069666, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 254s Multiply 6.283185307179586 and 2.2275 254s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 254s [ 0.00045859, 0.00408395, -0.00178963], 254s [-0.00069666, -0.00178963, 0.03588662]]) 254s _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]]] 254s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 254s Multiply 6.283185307179586 and 1.6461 254s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 254s [ 0.00045859, 0.00408395, -0.00178963], 254s [-0.00069666, -0.00178963, 0.03588662]]) 254s _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]]] 254s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 254s Multiply 6.283185307179586 and -1.6461 254s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 254s [ 0.00045859, 0.00408395, -0.00178963], 254s [-0.00069666, -0.00178963, 0.03588662]]) 254s _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]]] 254s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 254s Multiply 6.283185307179586 and -1.6461 254s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 254s [ 0.00045859, 0.00408395, -0.00178963], 254s [-0.00069666, -0.00178963, 0.03588662]]) 254s _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]]] 254s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 254s Multiply 6.283185307179586 and 1.6461 254s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 254s [ 0.00076432, 0.0043981 , -0.00071585], 254s [ 0.00208999, -0.00071585, 0.02528376]]) 254s _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]]] 254s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 254s Multiply 6.283185307179586 and 0.8619 254s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 254s [ 0.00076432, 0.0043981 , -0.00071585], 254s [ 0.00208999, -0.00071585, 0.02528376]]) 254s _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]]] 254s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 254s Multiply 6.283185307179586 and -0.8619 254s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 254s [ 0.00076432, 0.0043981 , -0.00071585], 254s [ 0.00208999, -0.00071585, 0.02528376]]) 254s _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]]] 254s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 254s Multiply 6.283185307179586 and -0.8619 254s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 254s Multiply -1 and array([0, 0, 3]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 254s [ 0.00076432, 0.0043981 , -0.00071585], 254s [ 0.00208999, -0.00071585, 0.02528376]]) 254s _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]]] 254s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 254s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 254s Multiply 6.283185307179586 and 0.8619 254s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 254s _space_group.multiplicity: is_value True provide_value True value 4 254s Function passed variables array([0, 1, 1]) {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)} 254s names in cat = {'_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_x', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site.disorder_assembly', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.description', '_atom_site_aniso.B_22_su'} 254s names in cat -> ['_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site.tensor_beta', '_atom_site.fract_x', '_atom_site.adp_type', '_atom_site_aniso.matrix_U', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 254s [-0.00122291, 0.00518347, -0.00250548], 254s [ 0.00592163, -0.00250548, 0.03507102]]) 254s _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]]] 254s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 254s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 254s Multiply 6.283185307179586 and 0.7978999999999999 254s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 254s [-0.00122291, 0.00518347, -0.00250548], 254s [ 0.00592163, -0.00250548, 0.03507102]]) 254s _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]]] 254s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 254s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 254s Multiply 6.283185307179586 and 0.9769 254s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 254s [-0.00122291, 0.00518347, -0.00250548], 254s [ 0.00592163, -0.00250548, 0.03507102]]) 254s _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]]] 254s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 254s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 254s Multiply 6.283185307179586 and -0.7978999999999999 254s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 254s [-0.00122291, 0.00518347, -0.00250548], 254s [ 0.00592163, -0.00250548, 0.03507102]]) 254s _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]]] 254s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 254s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 254s Multiply 6.283185307179586 and 0.023100000000000037 254s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 254s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 254s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 254s _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]]] 254s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 254s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 254s Multiply 6.283185307179586 and 0.7452 254s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 254s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 254s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 254s _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]]] 254s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 254s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 254s Multiply 6.283185307179586 and 0.7872 254s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 254s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 254s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 254s _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]]] 254s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 254s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 254s Multiply 6.283185307179586 and -0.7452 254s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 254s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 254s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 254s _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]]] 254s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 254s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 254s Multiply 6.283185307179586 and 0.21280000000000002 254s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 254s [-0.00045859, 0.00518347, -0.00250548], 254s [ 0.00626996, -0.00250548, 0.05219872]]) 254s _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]]] 254s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 254s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100169 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 254s Multiply 6.283185307179586 and 1.1721 254s Multiply np.complex128(27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 254s [-0.00045859, 0.00518347, -0.00250548], 254s [ 0.00626996, -0.00250548, 0.05219872]]) 254s _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]]] 254s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 254s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 254s Multiply 6.283185307179586 and 0.46929999999999994 254s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 254s [-0.00045859, 0.00518347, -0.00250548], 254s [ 0.00626996, -0.00250548, 0.05219872]]) 254s _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]]] 254s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 254s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100169 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 254s Multiply 6.283185307179586 and -1.1721 254s Multiply np.complex128(27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 254s [-0.00045859, 0.00518347, -0.00250548], 254s [ 0.00626996, -0.00250548, 0.05219872]]) 254s _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]]] 254s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 254s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 254s Multiply 6.283185307179586 and 0.5307000000000001 254s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 254s [ 0. , 0.0056547 , -0.0014317 ], 254s [ 0.00174166, -0.0014317 , 0.01875892]]) 254s _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]]] 254s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 254s Multiply 6.283185307179586 and 1.1884 254s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 254s [ 0. , 0.0056547 , -0.0014317 ], 254s [ 0.00174166, -0.0014317 , 0.01875892]]) 254s _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]]] 254s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 254s Multiply 6.283185307179586 and 0.6976 254s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 254s [ 0. , 0.0056547 , -0.0014317 ], 254s [ 0.00174166, -0.0014317 , 0.01875892]]) 254s _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]]] 254s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 254s Multiply 6.283185307179586 and -1.1884 254s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 254s [ 0. , 0.0056547 , -0.0014317 ], 254s [ 0.00174166, -0.0014317 , 0.01875892]]) 254s _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]]] 254s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 254s Multiply 6.283185307179586 and 0.30240000000000006 254s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 254s [ 0.00045859, 0.0050264 , -0.00250548], 254s [ 0.00104499, -0.00250548, 0.02854618]]) 254s _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]]] 254s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 254s Multiply 6.283185307179586 and 1.3129 254s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 254s [ 0.00045859, 0.0050264 , -0.00250548], 254s [ 0.00104499, -0.00250548, 0.02854618]]) 254s _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]]] 254s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 254s Multiply 6.283185307179586 and 0.5278999999999999 254s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 254s [ 0.00045859, 0.0050264 , -0.00250548], 254s [ 0.00104499, -0.00250548, 0.02854618]]) 254s _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]]] 254s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 254s Multiply 6.283185307179586 and -1.3129 254s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 254s [ 0.00045859, 0.0050264 , -0.00250548], 254s [ 0.00104499, -0.00250548, 0.02854618]]) 254s _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]]] 254s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 254s Multiply 6.283185307179586 and 0.47209999999999996 254s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 254s [ 0.00168151, 0.00644007, -0.00357926], 254s [ 0.00104499, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9725558981384091 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 254s Multiply 6.283185307179586 and 1.5866 254s Multiply np.complex128(19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 254s [ 0.00168151, 0.00644007, -0.00357926], 254s [ 0.00104499, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 254s Multiply 6.283185307179586 and 0.41100000000000014 254s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 254s [ 0.00168151, 0.00644007, -0.00357926], 254s [ 0.00104499, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9725558981384091 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 254s Multiply 6.283185307179586 and -1.5866 254s Multiply np.complex128(19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 254s [ 0.00168151, 0.00644007, -0.00357926], 254s [ 0.00104499, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 254s Multiply 6.283185307179586 and 0.589 254s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 254s [ 0.0021401 , 0.00534055, -0.00357926], 254s [-0.00208999, -0.00357926, 0.03670223]]) 254s _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]]] 254s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 254s Multiply 6.283185307179586 and 1.7388 254s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 254s [ 0.0021401 , 0.00534055, -0.00357926], 254s [-0.00208999, -0.00357926, 0.03670223]]) 254s _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]]] 254s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 254s Multiply 6.283185307179586 and 0.46699999999999997 254s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 254s [ 0.0021401 , 0.00534055, -0.00357926], 254s [-0.00208999, -0.00357926, 0.03670223]]) 254s _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]]] 254s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 254s Multiply 6.283185307179586 and -1.7388 254s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 254s [ 0.0021401 , 0.00534055, -0.00357926], 254s [-0.00208999, -0.00357926, 0.03670223]]) 254s _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]]] 254s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 254s Multiply 6.283185307179586 and 0.533 254s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 254s [ 0.00168151, 0.00659715, -0.00357926], 254s [-0.00069666, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 254s Multiply 6.283185307179586 and 1.6203 254s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 254s [ 0.00168151, 0.00659715, -0.00357926], 254s [-0.00069666, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 254s Multiply 6.283185307179586 and 0.6353000000000001 254s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 254s [ 0.00168151, 0.00659715, -0.00357926], 254s [-0.00069666, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 254s Multiply 6.283185307179586 and -1.6203 254s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 254s [ 0.00168151, 0.00659715, -0.00357926], 254s [-0.00069666, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 254s Multiply 6.283185307179586 and 0.3647 254s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 254s [ 0.00045859, 0.00408395, -0.00178963], 254s [-0.00069666, -0.00178963, 0.03588662]]) 254s _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]]] 254s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 254s Multiply 6.283185307179586 and 1.3462 254s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 254s [ 0.00045859, 0.00408395, -0.00178963], 254s [-0.00069666, -0.00178963, 0.03588662]]) 254s _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]]] 254s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 254s Multiply 6.283185307179586 and 0.7487999999999999 254s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 254s [ 0.00045859, 0.00408395, -0.00178963], 254s [-0.00069666, -0.00178963, 0.03588662]]) 254s _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]]] 254s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 254s Multiply 6.283185307179586 and -1.3462 254s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 254s [ 0.00045859, 0.00408395, -0.00178963], 254s [-0.00069666, -0.00178963, 0.03588662]]) 254s _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]]] 254s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 254s Multiply 6.283185307179586 and 0.2512 254s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 254s [ 0.00076432, 0.0043981 , -0.00071585], 254s [ 0.00208999, -0.00071585, 0.02528376]]) 254s _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]]] 254s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 254s Multiply 6.283185307179586 and 0.8965 254s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 254s [ 0.00076432, 0.0043981 , -0.00071585], 254s [ 0.00208999, -0.00071585, 0.02528376]]) 254s _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]]] 254s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 254s Multiply 6.283185307179586 and 0.8219 254s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 254s [ 0.00076432, 0.0043981 , -0.00071585], 254s [ 0.00208999, -0.00071585, 0.02528376]]) 254s _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]]] 254s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 254s Multiply 6.283185307179586 and -0.8965 254s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 254s Multiply -1 and array([0, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 254s [ 0.00076432, 0.0043981 , -0.00071585], 254s [ 0.00208999, -0.00071585, 0.02528376]]) 254s _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]]] 254s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 254s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 254s Multiply 6.283185307179586 and 0.17810000000000004 254s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 254s _space_group.multiplicity: is_value True provide_value True value 4 254s Function passed variables array([1, 1, 1]) {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)} 254s names in cat = {'_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.Cartn_x', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_11_su', '_atom_site.Cartn_z', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.adp_type', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site_aniso.B_13', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_x_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site.disorder_assembly', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site_aniso.U_13', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.description', '_atom_site_aniso.B_22_su'} 254s names in cat -> ['_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site.tensor_beta', '_atom_site.fract_x', '_atom_site.adp_type', '_atom_site_aniso.matrix_U', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site_aniso.U_33', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site.fract_y', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_22', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 254s [-0.00122291, 0.00518347, -0.00250548], 254s [ 0.00592163, -0.00250548, 0.03507102]]) 254s _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]]] 254s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 254s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 254s Multiply 6.283185307179586 and 1.3484 254s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 254s [-0.00122291, 0.00518347, -0.00250548], 254s [ 0.00592163, -0.00250548, 0.03507102]]) 254s _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]]] 254s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 254s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 254s Multiply 6.283185307179586 and 0.9264 254s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 254s [-0.00122291, 0.00518347, -0.00250548], 254s [ 0.00592163, -0.00250548, 0.03507102]]) 254s _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]]] 254s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 254s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 254s Multiply 6.283185307179586 and -1.3484 254s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 254s [-0.00122291, 0.00518347, -0.00250548], 254s [ 0.00592163, -0.00250548, 0.03507102]]) 254s _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]]] 254s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 254s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 254s Multiply 6.283185307179586 and 1.0736 254s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 254s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 254s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 254s _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]]] 254s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 254s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 254s Multiply 6.283185307179586 and 1.1461000000000001 254s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 254s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 254s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 254s _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]]] 254s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 254s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 254s Multiply 6.283185307179586 and 0.8863 254s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 254s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 254s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 254s _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]]] 254s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 254s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 254s Multiply 6.283185307179586 and -1.1461000000000001 254s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 254s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 254s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 254s _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]]] 254s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 254s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 254s Multiply 6.283185307179586 and 1.1137000000000001 254s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 254s [-0.00045859, 0.00518347, -0.00250548], 254s [ 0.00626996, -0.00250548, 0.05219872]]) 254s _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]]] 254s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 254s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 254s Multiply 6.283185307179586 and 1.4222000000000001 254s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 254s [-0.00045859, 0.00518347, -0.00250548], 254s [ 0.00626996, -0.00250548, 0.05219872]]) 254s _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]]] 254s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 254s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 254s Multiply 6.283185307179586 and 0.7192 254s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 254s [-0.00045859, 0.00518347, -0.00250548], 254s [ 0.00626996, -0.00250548, 0.05219872]]) 254s _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]]] 254s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 254s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 254s Multiply 6.283185307179586 and -1.4222000000000001 254s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 254s [-0.00045859, 0.00518347, -0.00250548], 254s [ 0.00626996, -0.00250548, 0.05219872]]) 254s _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]]] 254s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 254s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 254s Multiply 6.283185307179586 and 1.2808000000000002 254s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 254s [ 0. , 0.0056547 , -0.0014317 ], 254s [ 0.00174166, -0.0014317 , 0.01875892]]) 254s _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]]] 254s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 254s Multiply 6.283185307179586 and 1.6054 254s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 254s [ 0. , 0.0056547 , -0.0014317 ], 254s [ 0.00174166, -0.0014317 , 0.01875892]]) 254s _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]]] 254s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 254s Multiply 6.283185307179586 and 0.7806 254s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 254s [ 0. , 0.0056547 , -0.0014317 ], 254s [ 0.00174166, -0.0014317 , 0.01875892]]) 254s _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]]] 254s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 254s Multiply 6.283185307179586 and -1.6054 254s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 254s [ 0. , 0.0056547 , -0.0014317 ], 254s [ 0.00174166, -0.0014317 , 0.01875892]]) 254s _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]]] 254s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 254s Multiply 6.283185307179586 and 1.2194 254s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 254s [ 0.00045859, 0.0050264 , -0.00250548], 254s [ 0.00104499, -0.00250548, 0.02854618]]) 254s _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]]] 254s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 254s Multiply 6.283185307179586 and 1.6274 254s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 254s [ 0.00045859, 0.0050264 , -0.00250548], 254s [ 0.00104499, -0.00250548, 0.02854618]]) 254s _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]]] 254s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006313 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 254s Multiply 6.283185307179586 and 0.7133999999999999 254s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 254s [ 0.00045859, 0.0050264 , -0.00250548], 254s [ 0.00104499, -0.00250548, 0.02854618]]) 254s _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]]] 254s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 254s Multiply 6.283185307179586 and -1.6274 254s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 254s [ 0.00045859, 0.0050264 , -0.00250548], 254s [ 0.00104499, -0.00250548, 0.02854618]]) 254s _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]]] 254s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006313 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 254s Multiply 6.283185307179586 and 1.2866 254s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 254s [ 0.00168151, 0.00644007, -0.00357926], 254s [ 0.00104499, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 254s Multiply 6.283185307179586 and 1.8655 254s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 254s [ 0.00168151, 0.00644007, -0.00357926], 254s [ 0.00104499, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 254s Multiply 6.283185307179586 and 0.6321000000000002 254s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 254s [ 0.00168151, 0.00644007, -0.00357926], 254s [ 0.00104499, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 254s Multiply 6.283185307179586 and -1.8655 254s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 254s [ 0.00168151, 0.00644007, -0.00357926], 254s [ 0.00104499, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 254s Multiply 6.283185307179586 and 1.3679 254s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 254s [ 0.0021401 , 0.00534055, -0.00357926], 254s [-0.00208999, -0.00357926, 0.03670223]]) 254s _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]]] 254s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 254s Multiply 6.283185307179586 and 2.0805 254s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 254s [ 0.0021401 , 0.00534055, -0.00357926], 254s [-0.00208999, -0.00357926, 0.03670223]]) 254s _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]]] 254s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 254s Multiply 6.283185307179586 and 0.6253000000000001 254s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 254s [ 0.0021401 , 0.00534055, -0.00357926], 254s [-0.00208999, -0.00357926, 0.03670223]]) 254s _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]]] 254s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 254s Multiply 6.283185307179586 and -2.0805 254s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 254s [ 0.0021401 , 0.00534055, -0.00357926], 254s [-0.00208999, -0.00357926, 0.03670223]]) 254s _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]]] 254s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 254s Multiply 6.283185307179586 and 1.3747 254s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 254s [ 0.00168151, 0.00659715, -0.00357926], 254s [-0.00069666, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 254s Multiply 6.283185307179586 and 2.0648 254s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 254s [ 0.00168151, 0.00659715, -0.00357926], 254s [-0.00069666, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516093 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 254s Multiply 6.283185307179586 and 0.6908 254s Multiply np.complex128(18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 254s [ 0.00168151, 0.00659715, -0.00357926], 254s [-0.00069666, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 254s Multiply 6.283185307179586 and -2.0648 254s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 254s [ 0.00168151, 0.00659715, -0.00357926], 254s [-0.00069666, -0.00357926, 0.02854618]]) 254s _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]]] 254s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516093 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 254s Multiply 6.283185307179586 and 1.3092000000000001 254s Multiply np.complex128(18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 254s [ 0.00045859, 0.00408395, -0.00178963], 254s [-0.00069666, -0.00178963, 0.03588662]]) 254s _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]]] 254s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 254s Multiply 6.283185307179586 and 1.8259 254s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 254s [ 0.00045859, 0.00408395, -0.00178963], 254s [-0.00069666, -0.00178963, 0.03588662]]) 254s _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]]] 254s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258273 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 254s Multiply 6.283185307179586 and 0.7690999999999999 254s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 254s [ 0.00045859, 0.00408395, -0.00178963], 254s [-0.00069666, -0.00178963, 0.03588662]]) 254s _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]]] 254s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 254s Multiply 6.283185307179586 and -1.8259 254s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 254s [ 0.00045859, 0.00408395, -0.00178963], 254s [-0.00069666, -0.00178963, 0.03588662]]) 254s _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]]] 254s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258273 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 254s Multiply 6.283185307179586 and 1.2309 254s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 254s _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] 254s _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'] 254s Multiply 4.0 and 1.0 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 254s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 254s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 254s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 254s _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'] 254s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 254s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 254s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 254s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 254s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 254s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 254s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 254s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 254s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 254s _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]] 254s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 254s 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)] 254s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 254s names in cat = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 254s names in cat -> ['_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz'] 254s _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]]] 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 254s [ 0.00076432, 0.0043981 , -0.00071585], 254s [ 0.00208999, -0.00071585, 0.02528376]]) 254s _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]]] 254s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) 254s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[1., 0., 0.], 254s [0., 1., 0.], 254s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 254s Multiply 6.283185307179586 and 1.3514 254s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 254s [ 0.00076432, 0.0043981 , -0.00071585], 254s [ 0.00208999, -0.00071585, 0.02528376]]) 254s _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]]] 254s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., 1., 0.], 254s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 254s Multiply 6.283185307179586 and 0.8669999999999999 254s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 254s [ 0.00076432, 0.0043981 , -0.00071585], 254s [ 0.00208999, -0.00071585, 0.02528376]]) 254s _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]]] 254s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) 254s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s _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]] 254s Multiply array([[-1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 254s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 254s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 254s Multiply 6.283185307179586 and -1.3514 254s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 254s Multiply -1 and array([1, 1, 1]) 254s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 254s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 254s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 254s [ 0.00076432, 0.0043981 , -0.00071585], 254s [ 0.00208999, -0.00071585, 0.02528376]]) 254s _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]]] 254s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 254s [ 0., -1., 0.], 254s [ 0., 0., 1.]]) 254s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 254s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 255s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]x 255s _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]] 255s Multiply array([[ 1., 0., 0.], 255s [ 0., -1., 0.], 255s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 255s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 255s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 255s Multiply 6.283185307179586 and 1.133 255s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 255s _space_group.multiplicity: is_value True provide_value True value 4 255s Adding _refln.f_complex, found pre-existing names: ['_refln.hkl', '_refln.index_k', '_refln.f_meas', '_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.index_l'] 255s _refln.hkl: is_value False provide_value False value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 255s _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 255s 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']} 255s Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 255s Function passed variables (-24.483011935688957-0.14531513873147306j) 255s Function passed variables (-32.10013070476692-0.022105624142555236j) 255s Function passed variables (6.968572973478574+0.03567944175180271j) 255s Adding _refln.f_calc, found pre-existing names: ['_refln.hkl', '_refln.index_k', '_refln.f_complex', '_refln.f_meas', '_refln.index_h', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.index_l'] 255s _refln.hkl: is_value False provide_value False value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 255s _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.10013831623999, 6.968664313142063] 255s Turning [24.483443179680272, 32.10013831623999, 6.968664313142063] into string 255s 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']} 255s Set _refln.F_calc to derived value [24.483443179680272, 32.10013831623999, 6.968664313142063] 255s Result: [24.483443179680272, 32.10013831623999, 6.968664313142063] Target: ['23.993', '32.058', '6.604'] 255s CIF_CORE3.0.06 is a DDLm dictionary 255s Import mode All applied to following frames 256s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 256s TEMPL_ATTR1.4.08 is a DDLm dictionary 256s Import mode All applied to following frames 256s [] 256s Loopable cats:[] 256s Expansion list:{} 256s Expansion cat/obj values: {} 256s Keys for categories{} 256s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 256s COM_VAL1.4.05 is a DDLm dictionary 256s Import mode All applied to following frames 256s [] 256s Loopable cats:[] 256s Expansion list:{} 256s Expansion cat/obj values: {} 256s Keys for categories{} 256s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 256s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 256s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 256s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 256s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 256s Doing full dictionary initialisation 256s Target id: _exptl_crystal.colour 256s Target id: _atom_sites_cartn_transform.vector 256s Target id: _refln.f_squared_meas_su 256s Target id: _cell.convert_uiso_to_uij 256s Found explicit loop category alias: c for cell 256s Target id: _refln.b_calc 256s Target id: _diffrn_reflns_transf_matrix.tij 256s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 256s Target id: _atom_site.tensor_beta 256s Found explicit loop category alias: a for atom_site 256s Target id: _atom_type_scat.dispersion_real 256s Found explicit loop category alias: q for atom_type_scat 256s Target id: _cell.reciprocal_angle_beta 256s Found explicit loop category alias: c for cell 256s Target id: _refln.f_calc 256s Target id: _diffrn_orient_matrix.ubij 256s Found explicit loop category alias: o for diffrn_orient_matrix 256s Target id: _display_colour.rgb 256s Found explicit loop category alias: c for display_colour 256s Target id: _atom_sites_fract_transform.matrix 256s Found explicit loop category alias: a for atom_sites_fract_transform 256s Target id: _reflns_shell.d_res_limits 256s Found explicit loop category alias: s for reflns_shell 256s Target id: _atom_sites_cartn_transform.mat_33 256s Target id: _cell.reciprocal_length_a 256s Target id: _model_site.radius_contact 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: _exptl_crystal.f_000 256s Target id: geom_bond 256s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 256s dmin = ciffile['_geom.bond_distance_min'] 256s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 256s print('names in cat = %s' % repr(__pyallitems)) 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('names in cat -> %s' % repr(__pycitems)) 256s if len(__pycitems)==0: 256s __pydummy = ciffile['_model_site.label'] 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('After category creation, names in cat ->' + repr(__pycitems)) 256s 256s __loop_range1 = range(len(ciffile[__pycitems[0]])) 256s for i in __loop_range1: 256s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 256s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 256s print('names in cat = %s' % repr(__pyallitems)) 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('names in cat -> %s' % repr(__pycitems)) 256s if len(__pycitems)==0: 256s __pydummy = ciffile['_model_site.label'] 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('After category creation, names in cat ->' + repr(__pycitems)) 256s 256s __loop_range2 = range(len(ciffile[__pycitems[0]])) 256s for j in __loop_range2: 256s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 256s continue 256s 256s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 256s 256s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 256s continue 256s 256s 256s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 256s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 256s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 256s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 256s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 256s 256s 256s 256s 256s 256s 256s Target id: _space_group_symop.id 256s Target id: _refln.f_meas_su 256s Target id: _reflns.limit_max 256s Found explicit loop category alias: t for reflns 256s Target id: _geom_hbond.angle_dha 256s Found explicit loop category alias: a for geom_hbond 256s Found category used as item tag: subscribing 256s Set sub_subject to atom_site 256s Target id: _refln.phase_calc 256s Target id: model_site 256s Found category used as item tag: subscribing 256s Set sub_subject to atom_type 256s Found category used as item tag: subscribing 256s Set sub_subject to atom_type 256s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 256s atomlist = list() 256s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 256s print('names in cat = %s' % repr(__pyallitems)) 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('names in cat -> %s' % repr(__pycitems)) 256s if len(__pycitems)==0: 256s __pydummy = ciffile['_atom_site.label'] 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('After category creation, names in cat ->' + repr(__pycitems)) 256s 256s __loop_range1 = range(len(ciffile[__pycitems[0]])) 256s for __pi1 in __loop_range1: 256s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 256s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 256s 256s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 256s 256s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 256s 256s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 256s 256s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 256s 256s 256s molelist = list() 256s dmin = ciffile['_geom.bond_distance_min'] 256s m = 0 256s n = 0 256s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 256s if m1!=0: 256s continue 256s 256s m = drel_runtime.aug_add(m,1) 256s 256s n = drel_runtime.aug_add(n,1) 256s 256s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 256s 256s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 256s 256s while True: 256s connect = "no" 256s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 256s if m2!=m: 256s continue 256s 256s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 256s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 256s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 256s print('names in cat = %s' % repr(__pyallitems)) 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('names in cat -> %s' % repr(__pycitems)) 256s if len(__pycitems)==0: 256s __pydummy = ciffile['_space_group_symop.id'] 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('After category creation, names in cat ->' + repr(__pycitems)) 256s 256s __loop_range2 = range(len(ciffile[__pycitems[0]])) 256s for ns in __loop_range2: 256s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 256s bxyz,tran = Closest( axyz,a2,ciffile) 256s 256s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 256s 256s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 256s 256s if d>dmin and d", '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: _space_group.crystal_system 256s Target id: _reflns.limit_min 256s Found explicit loop category alias: t for reflns 256s Target id: _space_group_symop.rt 256s Target id: _refine_diff.density_min 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: _refine_diff.density_max 256s Target id: _atom_type.radius_contact 256s Target id: _diffrn_refln.hkl 256s Found explicit loop category alias: a for diffrn_refln 256s Target id: _cell.reciprocal_length_b 256s Target id: _cell.reciprocal_length_c 256s Target id: _diffrn_reflns.limit_min 256s Found explicit loop category alias: t for diffrn_reflns 256s Target id: _cell.orthogonal_matrix 256s Found explicit loop category alias: c for cell 256s Target id: _refln.hkl 256s Found explicit loop category alias: r for refln 256s Target id: _space_group_symop.r 256s Target id: _atom_type.key 256s Target id: _refln.a_calc 256s Target id: _refln.b_meas 256s Target id: _cell.volume 256s Found explicit loop category alias: c for cell 256s Target id: _geom_hbond.distance_da 256s Found explicit loop category alias: g for geom_hbond 256s Found category used as item tag: subscribing 256s Set sub_subject to atom_site 256s Found category used as item tag: subscribing 256s Set sub_subject to atom_site 256s Target id: _cell.reciprocal_vector_c 256s Found explicit loop category alias: c for cell 256s Target id: _diffrn_orient_refln.hkl 256s Found explicit loop category alias: a for diffrn_orient_refln 256s Target id: _cell.convert_uij_to_betaij 256s Found explicit loop category alias: c for cell 256s Target id: _refln.f_squared_calc 256s Target id: _atom_sites_cartn_transform.mat_12 256s Target id: _refln.f_squared_meas 256s Target id: _cell.reciprocal_vector_a 256s Found explicit loop category alias: c for cell 256s Target id: _geom_hbond.distance_ha 256s Found explicit loop category alias: g for geom_hbond 256s Found category used as item tag: subscribing 256s Set sub_subject to atom_site 256s Found category used as item tag: subscribing 256s Set sub_subject to atom_site 256s Target id: _cell.atomic_mass 256s Target id: _atom_sites_cartn_transform.mat_21 256s Target id: _atom_sites_cartn_transform.matrix 256s Target id: _atom_site.cartn_xyz 256s Found explicit loop category alias: a for atom_site 256s Target id: _refln.f_complex 256s Found explicit loop category alias: r for refln 256s Found category used as item tag: subscribing 256s Set sub_subject to atom_type_scat 256s Target id: _refln.f_meas 256s Target id: _cell.vector_b 256s Target id: _atom_sites_fract_transform.vector 256s Found explicit loop category alias: t for atom_sites_fract_transform 256s Target id: _refln.intensity_calc 256s Target id: _cell.reciprocal_vector_b 256s Found explicit loop category alias: c for cell 256s Target id: _refln.sin_theta_over_lambda 256s Found explicit loop category alias: r for refln 256s Target id: _exptl_crystal_face.hkl 256s Found explicit loop category alias: f for exptl_crystal_face 256s Target id: _refln.a_meas 256s Target id: _diffrn_standard_refln.hkl 256s Found explicit loop category alias: d for diffrn_standard_refln 256s Target id: _cell.vector_c 256s Target id: _cell.metric_tensor 256s Found explicit loop category alias: c for cell 256s Target id: geom_contact 256s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 256s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 256s print('names in cat = %s' % repr(__pyallitems)) 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('names in cat -> %s' % repr(__pycitems)) 256s if len(__pycitems)==0: 256s __pydummy = ciffile['_model_site.label'] 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('After category creation, names in cat ->' + repr(__pycitems)) 256s 256s __loop_range1 = range(len(ciffile[__pycitems[0]])) 256s for __pi1 in __loop_range1: 256s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 256s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 256s 256s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 256s print('names in cat = %s' % repr(__pyallitems)) 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('names in cat -> %s' % repr(__pycitems)) 256s if len(__pycitems)==0: 256s __pydummy = ciffile['_model_site.label'] 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('After category creation, names in cat ->' + repr(__pycitems)) 256s 256s __loop_range2 = range(len(ciffile[__pycitems[0]])) 256s for __pi2 in __loop_range2: 256s if ciffile["_model_site.symop"][__pi2]!='1_555': 256s continue 256s 256s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 256s 256s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 256s 256s label = ciffile["_model_site.label"][__pi2] 256s 256s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 256s print('names in cat = %s' % repr(__pyallitems)) 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('names in cat -> %s' % repr(__pycitems)) 256s if len(__pycitems)==0: 256s __pydummy = ciffile['_space_group_symop.id'] 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('After category creation, names in cat ->' + repr(__pycitems)) 256s 256s __loop_range3 = range(len(ciffile[__pycitems[0]])) 256s for ns in __loop_range3: 256s 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]) 256s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 256s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 256s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 256s tran = list( StarList([i,j,k])) 256s bxyz = drel_runtime.drel_add(axyz,tran) 256s 256s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 256s 256s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 256s 256s if dradc: 256s continue 256s 256s 256s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 256s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 256s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 256s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 256s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 256s 256s 256s 256s 256s 256s 256s 256s 256s 256s 256s 256s 256s Target id: _atom_sites_cartn_transform.mat_13 256s Target id: _atom_type.number_in_cell 256s Found explicit loop category alias: t for atom_type 256s Target id: _model_site.adp_eigen_system 256s Target id: _atom_site_aniso.matrix_u 256s Found explicit loop category alias: a for atom_site_aniso 256s Target id: _space_group_symop.seitz_matrix 256s Target id: _cell.reciprocal_metric_tensor 256s Found explicit loop category alias: c for cell 256s Target id: _model_site.adp_matrix_beta 256s Found explicit loop category alias: m for model_site 256s Set sub_subject to atom_site 256s Set sub_subject to space_group_symop 256s Target id: _cell.vector_a 256s Target id: _cell_measurement_refln.hkl 256s Found explicit loop category alias: c for cell_measurement_refln 256s Target id: _atom_type_scat.dispersion 256s Found explicit loop category alias: s for atom_type_scat 256s Target id: _diffrn_reflns.limit_max 256s Found explicit loop category alias: t for diffrn_reflns 256s Target id: _atom_type_scat.cromer_mann_coeffs 256s Found explicit loop category alias: t for atom_type_scat 256s Target id: _atom_sites_cartn_transform.mat_31 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 Target id: _atom_sites_cartn_transform.mat_32 256s Target id: _refine_ls.f_calc_precision 256s Target id: _refln.form_factor_table 256s Found explicit loop category alias: r for refln 256s Target id: _cell.reciprocal_angle_gamma 256s Found explicit loop category alias: c for cell 256s Target id: _refine_ls.r_factor_all 256s Target id: _model_site.type_symbol 256s Target id: _model_site.cartn_xyz 256s Found explicit loop category alias: m for model_site 256s Target id: _atom_site_aniso.type_symbol 256s Target id: _geom_contact.distance 256s Found explicit loop category alias: c for geom_contact 256s Found category used as item tag: subscribing 256s Set sub_subject to atom_site 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: geom_angle 256s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 256s dmin = ciffile['_geom.bond_distance_min'] 256s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 256s print('names in cat = %s' % repr(__pyallitems)) 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('names in cat -> %s' % repr(__pycitems)) 256s if len(__pycitems)==0: 256s __pydummy = ciffile['_model_site.label'] 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('After category creation, names in cat ->' + repr(__pycitems)) 256s 256s __loop_range1 = range(len(ciffile[__pycitems[0]])) 256s for i in __loop_range1: 256s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 256s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 256s print('names in cat = %s' % repr(__pyallitems)) 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('names in cat -> %s' % repr(__pycitems)) 256s if len(__pycitems)==0: 256s __pydummy = ciffile['_model_site.label'] 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('After category creation, names in cat ->' + repr(__pycitems)) 256s 256s __loop_range2 = range(len(ciffile[__pycitems[0]])) 256s for j in __loop_range2: 256s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 256s continue 256s 256s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 256s 256s d1 = numpy.linalg.norm( v1) 256s 256s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 256s continue 256s 256s 256s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 256s 256s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 256s print('names in cat = %s' % repr(__pyallitems)) 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('names in cat -> %s' % repr(__pycitems)) 256s if len(__pycitems)==0: 256s __pydummy = ciffile['_model_site.label'] 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('After category creation, names in cat ->' + repr(__pycitems)) 256s 256s __loop_range3 = range(len(ciffile[__pycitems[0]])) 256s __loop_range3 = [a for a in __loop_range3 if a > j] 256s for k in __loop_range3: 256s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 256s continue 256s 256s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 256s 256s d2 = numpy.linalg.norm( v2) 256s 256s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 256s continue 256s 256s 256s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 256s 256s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 256s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 256s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 256s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 256s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 256s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 256s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 256s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 256s 256s 256s 256s 256s 256s 256s 256s 256s Target id: _exptl_crystal.density_diffrn 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_site.type_symbol 256s Target id: _space_group_symop.t 256s Target id: _atom_type_scat.dispersion_imag 256s Found explicit loop category alias: q for atom_type_scat 256s Target id: _cell.reciprocal_orthogonal_matrix 256s Target id: atom_type 256s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 256s typelist = list() 256s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 256s print('names in cat = %s' % repr(__pyallitems)) 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('names in cat -> %s' % repr(__pycitems)) 256s if len(__pycitems)==0: 256s __pydummy = ciffile['_atom_site.label'] 256s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 256s print('After category creation, names in cat ->' + repr(__pycitems)) 256s 256s __loop_range1 = range(len(ciffile[__pycitems[0]])) 256s for __pi1 in __loop_range1: 256s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 256s if type not in typelist: 256s typelist = drel_runtime.aug_append(typelist,type) 256s 256s 256s 256s for type in copy(typelist): 256s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 256s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 256s 256s 258s . 258s Target id: _atom_sites_cartn_transform.mat_11 258s Target id: _geom_hbond.distance_dh 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: _atom_site_aniso.matrix_b 258s Found explicit loop category alias: a for atom_site_aniso 258s Target id: _space_group.multiplicity 258s Target id: _atom_sites_cartn_transform.mat_22 258s Target id: _cell.reciprocal_angle_alpha 258s Found explicit loop category alias: c for cell 258s Target id: _refln.d_spacing 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 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 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 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 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 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 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 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 Set sub_subject to space_group_symop 258s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 258s def SymEquiv (c,x,ciffile): 258s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 258s 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)) 258s 258s 258s return SymEquiv 258s 258s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 258s def Symop (n,t,ciffile): 258s d = drel_runtime.drel_add(t,5) 258s 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])) 258s 258s 258s return Symop 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 'SymLat' (this is OK for category methods) 258s def SymLat (s,ciffile): 258s if s[0]==' ': 258s v = StarList([5,5,5]) 258s 258s else: 258s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 258s 258s SymLat = numpy.subtract(v,5) 258s 258s 258s return SymLat 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 258s 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 CIF_CORE3.0.06 is a DDLm dictionary 258s Import mode All applied to following frames 258s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 258s TEMPL_ATTR1.4.08 is a DDLm dictionary 258s Import mode All applied to following frames 258s [] 258s Loopable cats:[] 258s Expansion list:{} 258s Expansion cat/obj values: {} 258s Keys for categories{} 258s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 258s COM_VAL1.4.05 is a DDLm dictionary 258s Import mode All applied to following frames 258s [] 258s Loopable cats:[] 258s Expansion list:{} 258s Expansion cat/obj values: {} 258s Keys for categories{} 258s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 258s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 258s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 258s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 259s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 259s Doing full dictionary initialisation 259s Target id: _exptl_crystal.colour 259s Target id: _atom_sites_cartn_transform.vector 259s Target id: _refln.f_squared_meas_su 259s Target id: _cell.convert_uiso_to_uij 259s Found explicit loop category alias: c for cell 259s Target id: _refln.b_calc 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.tensor_beta 259s Found explicit loop category alias: a for atom_site 259s Target id: _atom_type_scat.dispersion_real 259s Found explicit loop category alias: q for atom_type_scat 259s Target id: _cell.reciprocal_angle_beta 259s Found explicit loop category alias: c for cell 259s Target id: _refln.f_calc 259s Target id: _diffrn_orient_matrix.ubij 259s Found explicit loop category alias: o for diffrn_orient_matrix 259s Target id: _display_colour.rgb 259s Found explicit loop category alias: c for display_colour 259s Target id: _atom_sites_fract_transform.matrix 259s Found explicit loop category alias: a for atom_sites_fract_transform 259s Target id: _reflns_shell.d_res_limits 259s Found explicit loop category alias: s for reflns_shell 259s Target id: _atom_sites_cartn_transform.mat_33 259s Target id: _cell.reciprocal_length_a 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: _exptl_crystal.f_000 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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: _space_group_symop.id 259s Target id: _refln.f_meas_su 259s Target id: _reflns.limit_max 259s Found explicit loop category alias: t for reflns 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: _refln.phase_calc 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.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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", '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: _space_group.crystal_system 259s Target id: _reflns.limit_min 259s Found explicit loop category alias: t for reflns 259s Target id: _space_group_symop.rt 259s Target id: _refine_diff.density_min 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: _refine_diff.density_max 259s Target id: _atom_type.radius_contact 259s Target id: _diffrn_refln.hkl 259s Found explicit loop category alias: a for diffrn_refln 259s Target id: _cell.reciprocal_length_b 259s Target id: _cell.reciprocal_length_c 259s Target id: _diffrn_reflns.limit_min 259s Found explicit loop category alias: t for diffrn_reflns 259s Target id: _cell.orthogonal_matrix 259s Found explicit loop category alias: c for cell 259s Target id: _refln.hkl 259s Found explicit loop category alias: r for refln 259s Target id: _space_group_symop.r 259s Target id: _atom_type.key 259s Target id: _refln.a_calc 259s Target id: _refln.b_meas 259s Target id: _cell.volume 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: _cell.reciprocal_vector_c 259s Found explicit loop category alias: c for cell 259s Target id: _diffrn_orient_refln.hkl 259s Found explicit loop category alias: a for diffrn_orient_refln 259s Target id: _cell.convert_uij_to_betaij 259s Found explicit loop category alias: c for cell 259s Target id: _refln.f_squared_calc 259s Target id: _atom_sites_cartn_transform.mat_12 259s Target id: _refln.f_squared_meas 259s Target id: _cell.reciprocal_vector_a 259s Found explicit loop category alias: c for cell 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: _cell.atomic_mass 259s Target id: _atom_sites_cartn_transform.mat_21 259s Target id: _atom_sites_cartn_transform.matrix 259s Target id: _atom_site.cartn_xyz 259s Found explicit loop category alias: a for atom_site 259s Target id: _refln.f_complex 259s Found explicit loop category alias: r for refln 259s Found category used as item tag: subscribing 259s Set sub_subject to atom_type_scat 259s Target id: _refln.f_meas 259s Target id: _cell.vector_b 259s Target id: _atom_sites_fract_transform.vector 259s Found explicit loop category alias: t for atom_sites_fract_transform 259s Target id: _refln.intensity_calc 259s Target id: _cell.reciprocal_vector_b 259s Found explicit loop category alias: c for cell 259s Target id: _refln.sin_theta_over_lambda 259s Found explicit loop category alias: r for refln 259s Target id: _exptl_crystal_face.hkl 259s Found explicit loop category alias: f for exptl_crystal_face 259s Target id: _refln.a_meas 259s Target id: _diffrn_standard_refln.hkl 259s Found explicit loop category alias: d for diffrn_standard_refln 259s Target id: _cell.vector_c 259s Target id: _cell.metric_tensor 259s Found explicit loop category alias: c for cell 259s Target id: geom_contact 259s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 259s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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 __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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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: _atom_sites_cartn_transform.mat_13 259s Target id: _atom_type.number_in_cell 259s Found explicit loop category alias: t for atom_type 259s Target id: _model_site.adp_eigen_system 259s Target id: _atom_site_aniso.matrix_u 259s Found explicit loop category alias: a for atom_site_aniso 259s Target id: _space_group_symop.seitz_matrix 259s Target id: _cell.reciprocal_metric_tensor 259s Found explicit loop category alias: c for cell 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: _cell.vector_a 259s Target id: _cell_measurement_refln.hkl 259s Found explicit loop category alias: c for cell_measurement_refln 259s Target id: _atom_type_scat.dispersion 259s Found explicit loop category alias: s for atom_type_scat 259s Target id: _diffrn_reflns.limit_max 259s Found explicit loop category alias: t for diffrn_reflns 259s Target id: _atom_type_scat.cromer_mann_coeffs 259s Found explicit loop category alias: t for atom_type_scat 259s Target id: _atom_sites_cartn_transform.mat_31 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 Target id: _atom_sites_cartn_transform.mat_32 259s Target id: _refine_ls.f_calc_precision 259s Target id: _refln.form_factor_table 259s Found explicit loop category alias: r for refln 259s Target id: _cell.reciprocal_angle_gamma 259s Found explicit loop category alias: c for cell 259s Target id: _refine_ls.r_factor_all 259s Target id: _model_site.type_symbol 259s Target id: _model_site.cartn_xyz 259s Found explicit loop category alias: m for model_site 259s Target id: _atom_site_aniso.type_symbol 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: _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: 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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: _exptl_crystal.density_diffrn 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_site.type_symbol 259s Target id: _space_group_symop.t 259s Target id: _atom_type_scat.dispersion_imag 259s Found explicit loop category alias: q for atom_type_scat 259s Target id: _cell.reciprocal_orthogonal_matrix 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.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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 260s . 260s Target id: _atom_sites_cartn_transform.mat_11 260s Target id: _geom_hbond.distance_dh 260s Found explicit loop category alias: g for geom_hbond 260s Found category used as item tag: subscribing 260s Set sub_subject to atom_site 260s Found category used as item tag: subscribing 260s Set sub_subject to atom_site 260s Target id: _atom_site_aniso.matrix_b 260s Found explicit loop category alias: a for atom_site_aniso 260s Target id: _space_group.multiplicity 260s Target id: _atom_sites_cartn_transform.mat_22 260s Target id: _cell.reciprocal_angle_alpha 260s Found explicit loop category alias: c for cell 260s Target id: _refln.d_spacing 260s 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 }"] 260s 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 }'] 260s 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 }"] 260s 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 }'] 260s 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 }"] 260s 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 }'] 260s 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 }"] 260s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 260s def AtomType (s,ciffile): 260s m = len( s) 260s n = 1 260s 260s if m>1 and s[1] not in '0123456789': 260s n = 2 260s 260s 260s if m>2 and s[2] in '+-': 260s n = 3 260s 260s 260s if m>3 and s[3] in '+-': 260s n = 4 260s 260s 260s AtomType = s[0:n] 260s 260s 260s return AtomType 260s 260s Set sub_subject to space_group_symop 260s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 260s def SymEquiv (c,x,ciffile): 260s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 260s 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)) 260s 260s 260s return SymEquiv 260s 260s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 260s def Symop (n,t,ciffile): 260s d = drel_runtime.drel_add(t,5) 260s 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])) 260s 260s 260s return Symop 260s 260s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 260s def Closest (v,w,ciffile): 260s d = numpy.subtract(v,w) 260s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 260s 260s Closest = list( [drel_runtime.drel_add(v,t),t]) 260s 260s 260s return Closest 260s 260s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 260s def SymLat (s,ciffile): 260s if s[0]==' ': 260s v = StarList([5,5,5]) 260s 260s else: 260s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 260s 260s SymLat = numpy.subtract(v,5) 260s 260s 260s return SymLat 260s 260s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 260s def SeitzFromJones (j,ciffile): 260s joneschrs = "123456xyz/,+- " 260s 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') 260s 260s axis = 0 260s 260s sign = 1 260s 260s inum = 0 260s 260s for i in range(0,numpy.subtract(len( j),1)+1,1): 260s c = j[i] 260s if c not in joneschrs: 260s print( 'illegal char in symmetry xyz') 260s 260s 260s if c==' ': 260s continue 260s 260s 260s if c==',': 260s axis = drel_runtime.aug_add(axis,1) 260s inum = 0 260s 260s sign = 1 260s 260s 260s elif c=='+': 260s sign = drel_runtime.drel_dot(+1,1) 260s 260s elif c=='-': 260s sign = drel_runtime.drel_dot(-1,1) 260s 260s elif c=='x': 260s s[axis,0] = sign 260s 260s elif c=='y': 260s s[axis,1] = sign 260s 260s elif c=='z': 260s s[axis,2] = sign 260s 260s else: 260s if inum==0: 260s m = int( c) 260s 260s if inum==1 and c!='/': 260s print( 'illegal num in symmetry xyz') 260s 260s 260s if inum==2: 260s n = int( c) 260s if n==5: 260s print( 'illegal translation in symmetry xyz') 260s 260s 260s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 260s 260s sign = 1 260s 260s 260s 260s inum = drel_runtime.aug_add(inum,1) 260s 260s 260s 260s 260s 260s SeitzFromJones = s 260s 260s 260s return SeitzFromJones 260s 260s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 260s def SymKey (s,ciffile): 260s if s=='.': 260s n = 1 260s 260s else: 260s n = int( s[0]) 260s 260s SymKey = n 260s 260s 260s return SymKey 260s 260s CIF_CORE3.0.06 is a DDLm dictionary 260s Import mode All applied to following frames 261s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 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.fv8kr8/build.fXb/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.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 261s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 261s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 261s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 261s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 261s Doing full dictionary initialisation 261s Target id: _exptl_crystal.colour 261s Target id: _atom_sites_cartn_transform.vector 261s Target id: _refln.f_squared_meas_su 261s Target id: _cell.convert_uiso_to_uij 261s Found explicit loop category alias: c for cell 261s Target id: _refln.b_calc 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.tensor_beta 261s Found explicit loop category alias: a for atom_site 261s Target id: _atom_type_scat.dispersion_real 261s Found explicit loop category alias: q for atom_type_scat 261s Target id: _cell.reciprocal_angle_beta 261s Found explicit loop category alias: c for cell 261s Target id: _refln.f_calc 261s Target id: _diffrn_orient_matrix.ubij 261s Found explicit loop category alias: o for diffrn_orient_matrix 261s Target id: _display_colour.rgb 261s Found explicit loop category alias: c for display_colour 261s Target id: _atom_sites_fract_transform.matrix 261s Found explicit loop category alias: a for atom_sites_fract_transform 261s Target id: _reflns_shell.d_res_limits 261s Found explicit loop category alias: s for reflns_shell 261s Target id: _atom_sites_cartn_transform.mat_33 261s Target id: _cell.reciprocal_length_a 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: _exptl_crystal.f_000 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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: _space_group_symop.id 261s Target id: _refln.f_meas_su 261s Target id: _reflns.limit_max 261s Found explicit loop category alias: t for reflns 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: _refln.phase_calc 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.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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", '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: _space_group.crystal_system 261s Target id: _reflns.limit_min 261s Found explicit loop category alias: t for reflns 261s Target id: _space_group_symop.rt 261s Target id: _refine_diff.density_min 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: _refine_diff.density_max 261s Target id: _atom_type.radius_contact 261s Target id: _diffrn_refln.hkl 261s Found explicit loop category alias: a for diffrn_refln 261s Target id: _cell.reciprocal_length_b 261s Target id: _cell.reciprocal_length_c 261s Target id: _diffrn_reflns.limit_min 261s Found explicit loop category alias: t for diffrn_reflns 261s Target id: _cell.orthogonal_matrix 261s Found explicit loop category alias: c for cell 261s Target id: _refln.hkl 261s Found explicit loop category alias: r for refln 261s Target id: _space_group_symop.r 261s Target id: _atom_type.key 261s Target id: _refln.a_calc 261s Target id: _refln.b_meas 261s Target id: _cell.volume 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: _cell.reciprocal_vector_c 261s Found explicit loop category alias: c for cell 261s Target id: _diffrn_orient_refln.hkl 261s Found explicit loop category alias: a for diffrn_orient_refln 261s Target id: _cell.convert_uij_to_betaij 261s Found explicit loop category alias: c for cell 261s Target id: _refln.f_squared_calc 261s Target id: _atom_sites_cartn_transform.mat_12 261s Target id: _refln.f_squared_meas 261s Target id: _cell.reciprocal_vector_a 261s Found explicit loop category alias: c for cell 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: _cell.atomic_mass 261s Target id: _atom_sites_cartn_transform.mat_21 261s Target id: _atom_sites_cartn_transform.matrix 261s Target id: _atom_site.cartn_xyz 261s Found explicit loop category alias: a for atom_site 261s Target id: _refln.f_complex 261s Found explicit loop category alias: r for refln 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_type_scat 261s Target id: _refln.f_meas 261s Target id: _cell.vector_b 261s Target id: _atom_sites_fract_transform.vector 261s Found explicit loop category alias: t for atom_sites_fract_transform 261s Target id: _refln.intensity_calc 261s Target id: _cell.reciprocal_vector_b 261s Found explicit loop category alias: c for cell 261s Target id: _refln.sin_theta_over_lambda 261s Found explicit loop category alias: r for refln 261s Target id: _exptl_crystal_face.hkl 261s Found explicit loop category alias: f for exptl_crystal_face 261s Target id: _refln.a_meas 261s Target id: _diffrn_standard_refln.hkl 261s Found explicit loop category alias: d for diffrn_standard_refln 261s Target id: _cell.vector_c 261s Target id: _cell.metric_tensor 261s Found explicit loop category alias: c for cell 261s Target id: geom_contact 261s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 261s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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 __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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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: _atom_sites_cartn_transform.mat_13 261s Target id: _atom_type.number_in_cell 261s Found explicit loop category alias: t for atom_type 261s Target id: _model_site.adp_eigen_system 261s Target id: _atom_site_aniso.matrix_u 261s Found explicit loop category alias: a for atom_site_aniso 261s Target id: _space_group_symop.seitz_matrix 261s Target id: _cell.reciprocal_metric_tensor 261s Found explicit loop category alias: c for cell 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: _cell.vector_a 261s Target id: _cell_measurement_refln.hkl 261s Found explicit loop category alias: c for cell_measurement_refln 261s Target id: _atom_type_scat.dispersion 261s Found explicit loop category alias: s for atom_type_scat 261s Target id: _diffrn_reflns.limit_max 261s Found explicit loop category alias: t for diffrn_reflns 261s Target id: _atom_type_scat.cromer_mann_coeffs 261s Found explicit loop category alias: t for atom_type_scat 261s Target id: _atom_sites_cartn_transform.mat_31 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 Target id: _atom_sites_cartn_transform.mat_32 261s Target id: _refine_ls.f_calc_precision 261s Target id: _refln.form_factor_table 261s Found explicit loop category alias: r for refln 261s Target id: _cell.reciprocal_angle_gamma 261s Found explicit loop category alias: c for cell 261s Target id: _refine_ls.r_factor_all 261s Target id: _model_site.type_symbol 261s Target id: _model_site.cartn_xyz 261s Found explicit loop category alias: m for model_site 261s Target id: _atom_site_aniso.type_symbol 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: _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: 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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: _exptl_crystal.density_diffrn 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_site.type_symbol 261s Target id: _space_group_symop.t 261s Target id: _atom_type_scat.dispersion_imag 261s Found explicit loop category alias: q for atom_type_scat 261s Target id: _cell.reciprocal_orthogonal_matrix 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.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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 263s . 263s Target id: _atom_sites_cartn_transform.mat_11 263s Target id: _geom_hbond.distance_dh 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: _atom_site_aniso.matrix_b 263s Found explicit loop category alias: a for atom_site_aniso 263s Target id: _space_group.multiplicity 263s Target id: _atom_sites_cartn_transform.mat_22 263s Target id: _cell.reciprocal_angle_alpha 263s Found explicit loop category alias: c for cell 263s Target id: _refln.d_spacing 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 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 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 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 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 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 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 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 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 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 '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 '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 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 263s 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 CIF_CORE3.0.06 is a DDLm dictionary 263s Import mode All applied to following frames 264s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 264s TEMPL_ATTR1.4.08 is a DDLm dictionary 264s Import mode All applied to following frames 264s [] 264s Loopable cats:[] 264s Expansion list:{} 264s Expansion cat/obj values: {} 264s Keys for categories{} 264s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 264s COM_VAL1.4.05 is a DDLm dictionary 264s Import mode All applied to following frames 264s [] 264s Loopable cats:[] 264s Expansion list:{} 264s Expansion cat/obj values: {} 264s Keys for categories{} 264s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 264s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 264s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 264s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 264s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 264s Doing full dictionary initialisation 264s Target id: _exptl_crystal.colour 264s Target id: _atom_sites_cartn_transform.vector 264s Target id: _refln.f_squared_meas_su 264s Target id: _cell.convert_uiso_to_uij 264s Found explicit loop category alias: c for cell 264s Target id: _refln.b_calc 264s Target id: _diffrn_reflns_transf_matrix.tij 264s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 264s Target id: _atom_site.tensor_beta 264s Found explicit loop category alias: a for atom_site 264s Target id: _atom_type_scat.dispersion_real 264s Found explicit loop category alias: q for atom_type_scat 264s Target id: _cell.reciprocal_angle_beta 264s Found explicit loop category alias: c for cell 264s Target id: _refln.f_calc 264s Target id: _diffrn_orient_matrix.ubij 264s Found explicit loop category alias: o for diffrn_orient_matrix 264s Target id: _display_colour.rgb 264s Found explicit loop category alias: c for display_colour 264s Target id: _atom_sites_fract_transform.matrix 264s Found explicit loop category alias: a for atom_sites_fract_transform 264s Target id: _reflns_shell.d_res_limits 264s Found explicit loop category alias: s for reflns_shell 264s Target id: _atom_sites_cartn_transform.mat_33 264s Target id: _cell.reciprocal_length_a 264s Target id: _model_site.radius_contact 264s Found explicit loop category alias: m for model_site 264s Found category used as item tag: subscribing 264s Set sub_subject to atom_type 264s Target id: _exptl_crystal.f_000 264s Target id: geom_bond 264s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 264s dmin = ciffile['_geom.bond_distance_min'] 264s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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['_model_site.label'] 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 i in __loop_range1: 264s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 264s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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['_model_site.label'] 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 j in __loop_range2: 264s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 264s continue 264s 264s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 264s 264s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 264s continue 264s 264s 264s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 264s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 264s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 264s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 264s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 264s 264s 264s 264s 264s 264s 264s Target id: _space_group_symop.id 264s Target id: _refln.f_meas_su 264s Target id: _reflns.limit_max 264s Found explicit loop category alias: t for reflns 264s Target id: _geom_hbond.angle_dha 264s Found explicit loop category alias: a for geom_hbond 264s Found category used as item tag: subscribing 264s Set sub_subject to atom_site 264s Target id: _refln.phase_calc 264s Target id: model_site 264s Found category used as item tag: subscribing 264s Set sub_subject to atom_type 264s Found category used as item tag: subscribing 264s Set sub_subject to atom_type 264s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 264s atomlist = list() 264s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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['_atom_site.label'] 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 axyz = ciffile["_atom_site.fract_xyz"][__pi1] 264s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 264s 264s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 264s 264s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 264s 264s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 264s 264s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 264s 264s 264s molelist = list() 264s dmin = ciffile['_geom.bond_distance_min'] 264s m = 0 264s n = 0 264s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 264s if m1!=0: 264s continue 264s 264s m = drel_runtime.aug_add(m,1) 264s 264s n = drel_runtime.aug_add(n,1) 264s 264s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 264s 264s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 264s 264s while True: 264s connect = "no" 264s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 264s if m2!=m: 264s continue 264s 264s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 264s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 264s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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['_space_group_symop.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 ns in __loop_range2: 264s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 264s bxyz,tran = Closest( axyz,a2,ciffile) 264s 264s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 264s 264s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 264s 264s if d>dmin and d", 'SyntaxError()') 264s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 264s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 264s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 264s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 264s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 264s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 264s tok = call_errorfunc(self.errorfunc, errtoken, self) 264s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 264s r = errorfunc(token) 264s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 264s raise SyntaxError 264s None 264s Target id: _space_group.crystal_system 264s Target id: _reflns.limit_min 264s Found explicit loop category alias: t for reflns 264s Target id: _space_group_symop.rt 264s Target id: _refine_diff.density_min 264s Target id: _model_site.radius_bond 264s Found explicit loop category alias: m for model_site 264s Found category used as item tag: subscribing 264s Set sub_subject to atom_type 264s Target id: _refine_diff.density_max 264s Target id: _atom_type.radius_contact 264s Target id: _diffrn_refln.hkl 264s Found explicit loop category alias: a for diffrn_refln 264s Target id: _cell.reciprocal_length_b 264s Target id: _cell.reciprocal_length_c 264s Target id: _diffrn_reflns.limit_min 264s Found explicit loop category alias: t for diffrn_reflns 264s Target id: _cell.orthogonal_matrix 264s Found explicit loop category alias: c for cell 264s Target id: _refln.hkl 264s Found explicit loop category alias: r for refln 264s Target id: _space_group_symop.r 264s Target id: _atom_type.key 264s Target id: _refln.a_calc 264s Target id: _refln.b_meas 264s Target id: _cell.volume 264s Found explicit loop category alias: c for cell 264s Target id: _geom_hbond.distance_da 264s Found explicit loop category alias: g for geom_hbond 264s Found category used as item tag: subscribing 264s Set sub_subject to atom_site 264s Found category used as item tag: subscribing 264s Set sub_subject to atom_site 264s Target id: _cell.reciprocal_vector_c 264s Found explicit loop category alias: c for cell 264s Target id: _diffrn_orient_refln.hkl 264s Found explicit loop category alias: a for diffrn_orient_refln 264s Target id: _cell.convert_uij_to_betaij 264s Found explicit loop category alias: c for cell 264s Target id: _refln.f_squared_calc 264s Target id: _atom_sites_cartn_transform.mat_12 264s Target id: _refln.f_squared_meas 264s Target id: _cell.reciprocal_vector_a 264s Found explicit loop category alias: c for cell 264s Target id: _geom_hbond.distance_ha 264s Found explicit loop category alias: g for geom_hbond 264s Found category used as item tag: subscribing 264s Set sub_subject to atom_site 264s Found category used as item tag: subscribing 264s Set sub_subject to atom_site 264s Target id: _cell.atomic_mass 264s Target id: _atom_sites_cartn_transform.mat_21 264s Target id: _atom_sites_cartn_transform.matrix 264s Target id: _atom_site.cartn_xyz 264s Found explicit loop category alias: a for atom_site 264s Target id: _refln.f_complex 264s Found explicit loop category alias: r for refln 264s Found category used as item tag: subscribing 264s Set sub_subject to atom_type_scat 264s Target id: _refln.f_meas 264s Target id: _cell.vector_b 264s Target id: _atom_sites_fract_transform.vector 264s Found explicit loop category alias: t for atom_sites_fract_transform 264s Target id: _refln.intensity_calc 264s Target id: _cell.reciprocal_vector_b 264s Found explicit loop category alias: c for cell 264s Target id: _refln.sin_theta_over_lambda 264s Found explicit loop category alias: r for refln 264s Target id: _exptl_crystal_face.hkl 264s Found explicit loop category alias: f for exptl_crystal_face 264s Target id: _refln.a_meas 264s Target id: _diffrn_standard_refln.hkl 264s Found explicit loop category alias: d for diffrn_standard_refln 264s Target id: _cell.vector_c 264s Target id: _cell.metric_tensor 264s Found explicit loop category alias: c for cell 264s Target id: geom_contact 264s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 264s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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['_model_site.label'] 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 rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 264s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 264s 264s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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['_model_site.label'] 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["_model_site.symop"][__pi2]!='1_555': 264s continue 264s 264s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 264s 264s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 264s 264s label = ciffile["_model_site.label"][__pi2] 264s 264s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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['_space_group_symop.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 ns in __loop_range3: 264s 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]) 264s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 264s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 264s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 264s tran = list( StarList([i,j,k])) 264s bxyz = drel_runtime.drel_add(axyz,tran) 264s 264s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 264s 264s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 264s 264s if dradc: 264s continue 264s 264s 264s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 264s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 264s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 264s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 264s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 264s 264s 264s 264s 264s 264s 264s 264s 264s 264s 264s 264s 264s Target id: _atom_sites_cartn_transform.mat_13 264s Target id: _atom_type.number_in_cell 264s Found explicit loop category alias: t for atom_type 264s Target id: _model_site.adp_eigen_system 264s Target id: _atom_site_aniso.matrix_u 264s Found explicit loop category alias: a for atom_site_aniso 264s Target id: _space_group_symop.seitz_matrix 264s Target id: _cell.reciprocal_metric_tensor 264s Found explicit loop category alias: c for cell 264s Target id: _model_site.adp_matrix_beta 264s Found explicit loop category alias: m for model_site 264s Set sub_subject to atom_site 264s Set sub_subject to space_group_symop 264s Target id: _cell.vector_a 264s Target id: _cell_measurement_refln.hkl 264s Found explicit loop category alias: c for cell_measurement_refln 264s Target id: _atom_type_scat.dispersion 264s Found explicit loop category alias: s for atom_type_scat 264s Target id: _diffrn_reflns.limit_max 264s Found explicit loop category alias: t for diffrn_reflns 264s Target id: _atom_type_scat.cromer_mann_coeffs 264s Found explicit loop category alias: t for atom_type_scat 264s Target id: _atom_sites_cartn_transform.mat_31 264s Target id: _geom_angle.value 264s Found explicit loop category alias: a for geom_angle 264s Found category used as item tag: subscribing 264s Set sub_subject to atom_site 264s Target id: _atom_sites_cartn_transform.mat_32 264s Target id: _refine_ls.f_calc_precision 264s Target id: _refln.form_factor_table 264s Found explicit loop category alias: r for refln 264s Target id: _cell.reciprocal_angle_gamma 264s Found explicit loop category alias: c for cell 264s Target id: _refine_ls.r_factor_all 264s Target id: _model_site.type_symbol 264s Target id: _model_site.cartn_xyz 264s Found explicit loop category alias: m for model_site 264s Target id: _atom_site_aniso.type_symbol 264s Target id: _geom_contact.distance 264s Found explicit loop category alias: c for geom_contact 264s Found category used as item tag: subscribing 264s Set sub_subject to atom_site 264s Target id: _model_site.fract_xyz 264s Found explicit loop category alias: m for model_site 264s Found category used as item tag: subscribing 264s Set sub_subject to atom_site 264s Target id: geom_angle 264s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 264s dmin = ciffile['_geom.bond_distance_min'] 264s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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['_model_site.label'] 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 i in __loop_range1: 264s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 264s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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['_model_site.label'] 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 j in __loop_range2: 264s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 264s continue 264s 264s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 264s 264s d1 = numpy.linalg.norm( v1) 264s 264s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 264s continue 264s 264s 264s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 264s 264s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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['_model_site.label'] 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 __loop_range3 = [a for a in __loop_range3 if a > j] 264s for k in __loop_range3: 264s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 264s continue 264s 264s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 264s 264s d2 = numpy.linalg.norm( v2) 264s 264s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 264s continue 264s 264s 264s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 264s 264s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 264s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 264s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 264s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 264s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 264s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 264s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 264s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 264s 264s 264s 264s 264s 264s 264s 264s 264s Target id: _exptl_crystal.density_diffrn 264s Target id: _geom_bond.distance 264s Found explicit loop category alias: b for geom_bond 264s Found category used as item tag: subscribing 264s Set sub_subject to atom_site 264s Target id: _atom_site.type_symbol 264s Target id: _space_group_symop.t 264s Target id: _atom_type_scat.dispersion_imag 264s Found explicit loop category alias: q for atom_type_scat 264s Target id: _cell.reciprocal_orthogonal_matrix 264s Target id: atom_type 264s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 264s typelist = list() 264s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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['_atom_site.label'] 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 type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 264s if type not in typelist: 264s typelist = drel_runtime.aug_append(typelist,type) 264s 264s 264s 264s for type in copy(typelist): 264s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 264s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 264s 264s 264s . 264s Target id: _atom_sites_cartn_transform.mat_11 264s Target id: _geom_hbond.distance_dh 264s Found explicit loop category alias: g for geom_hbond 264s Found category used as item tag: subscribing 264s Set sub_subject to atom_site 264s Found category used as item tag: subscribing 264s Set sub_subject to atom_site 264s Target id: _atom_site_aniso.matrix_b 264s Found explicit loop category alias: a for atom_site_aniso 264s Target id: _space_group.multiplicity 264s Target id: _atom_sites_cartn_transform.mat_22 264s Target id: _cell.reciprocal_angle_alpha 264s Found explicit loop category alias: c for cell 264s Target id: _refln.d_spacing 264s 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 }"] 264s 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 }'] 264s 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 }"] 264s 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 }'] 264s 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 }"] 264s 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 }'] 264s 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 }"] 264s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 264s def AtomType (s,ciffile): 264s m = len( s) 264s n = 1 264s 264s if m>1 and s[1] not in '0123456789': 264s n = 2 264s 264s 264s if m>2 and s[2] in '+-': 264s n = 3 264s 264s 264s if m>3 and s[3] in '+-': 264s n = 4 264s 264s 264s AtomType = s[0:n] 264s 264s 264s return AtomType 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 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 'Closest' (this is OK for category methods) 264s def Closest (v,w,ciffile): 264s d = numpy.subtract(v,w) 264s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 264s 264s Closest = list( [drel_runtime.drel_add(v,t),t]) 264s 264s 264s return Closest 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 WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 264s def SeitzFromJones (j,ciffile): 264s joneschrs = "123456xyz/,+- " 264s 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') 264s 264s axis = 0 264s 264s sign = 1 264s 264s inum = 0 264s 264s for i in range(0,numpy.subtract(len( j),1)+1,1): 264s c = j[i] 264s if c not in joneschrs: 264s print( 'illegal char in symmetry xyz') 264s 264s 264s if c==' ': 264s continue 264s 264s 264s if c==',': 264s axis = drel_runtime.aug_add(axis,1) 264s inum = 0 264s 264s sign = 1 264s 264s 264s elif c=='+': 264s sign = drel_runtime.drel_dot(+1,1) 264s 264s elif c=='-': 264s sign = drel_runtime.drel_dot(-1,1) 264s 264s elif c=='x': 264s s[axis,0] = sign 264s 264s elif c=='y': 264s s[axis,1] = sign 264s 264s elif c=='z': 264s s[axis,2] = sign 264s 264s else: 264s if inum==0: 264s m = int( c) 264s 264s if inum==1 and c!='/': 264s print( 'illegal num in symmetry xyz') 264s 264s 264s if inum==2: 264s n = int( c) 264s if n==5: 264s print( 'illegal translation in symmetry xyz') 264s 264s 264s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 264s 264s sign = 1 264s 264s 264s 264s inum = drel_runtime.aug_add(inum,1) 264s 264s 264s 264s 264s 264s SeitzFromJones = s 264s 264s 264s return SeitzFromJones 264s 264s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 264s def SymKey (s,ciffile): 264s if s=='.': 264s n = 1 264s 264s else: 264s n = int( s[0]) 264s 264s SymKey = n 264s 264s 264s return SymKey 264s 264s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 264s _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)'] 264s _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)'] 266s _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)']s 266s _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)'] 266s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 266s _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'] 266s Keyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000'] 266s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 266s _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)'] 266s _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)'] 266s _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)'] 266s _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)'] 266s _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)'] 266s _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)'] 266s Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)'] 266s CIF_CORE3.0.06 is a DDLm dictionary 266s Import mode All applied to following frames 266s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 266s TEMPL_ATTR1.4.08 is a DDLm dictionary 266s Import mode All applied to following frames 266s [] 266s Loopable cats:[] 266s Expansion list:{} 266s Expansion cat/obj values: {} 266s Keys for categories{} 266s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 266s COM_VAL1.4.05 is a DDLm dictionary 266s Import mode All applied to following frames 266s [] 266s Loopable cats:[] 266s Expansion list:{} 266s Expansion cat/obj values: {} 266s Keys for categories{} 266s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 266s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 266s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 266s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 266s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 266s Doing full dictionary initialisation 266s Target id: _exptl_crystal.colour 266s Target id: _atom_sites_cartn_transform.vector 266s Target id: _refln.f_squared_meas_su 266s Target id: _cell.convert_uiso_to_uij 266s Found explicit loop category alias: c for cell 266s Target id: _refln.b_calc 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.tensor_beta 266s Found explicit loop category alias: a for atom_site 266s Target id: _atom_type_scat.dispersion_real 266s Found explicit loop category alias: q for atom_type_scat 266s Target id: _cell.reciprocal_angle_beta 266s Found explicit loop category alias: c for cell 266s Target id: _refln.f_calc 266s Target id: _diffrn_orient_matrix.ubij 266s Found explicit loop category alias: o for diffrn_orient_matrix 266s Target id: _display_colour.rgb 266s Found explicit loop category alias: c for display_colour 266s Target id: _atom_sites_fract_transform.matrix 266s Found explicit loop category alias: a for atom_sites_fract_transform 266s Target id: _reflns_shell.d_res_limits 266s Found explicit loop category alias: s for reflns_shell 266s Target id: _atom_sites_cartn_transform.mat_33 266s Target id: _cell.reciprocal_length_a 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: _exptl_crystal.f_000 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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: _space_group_symop.id 266s Target id: _refln.f_meas_su 266s Target id: _reflns.limit_max 266s Found explicit loop category alias: t for reflns 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: _refln.phase_calc 266s Target id: model_site 266s Found category used as item tag: subscribing 266s Set sub_subject to atom_type 266s Found category used as item tag: subscribing 266s Set sub_subject to atom_type 266s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 266s atomlist = list() 266s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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['_atom_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 axyz = ciffile["_atom_site.fract_xyz"][__pi1] 266s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 266s 266s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 266s 266s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 266s 266s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 266s 266s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 266s 266s 266s molelist = list() 266s dmin = ciffile['_geom.bond_distance_min'] 266s m = 0 266s n = 0 266s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 266s if m1!=0: 266s continue 266s 266s m = drel_runtime.aug_add(m,1) 266s 266s n = drel_runtime.aug_add(n,1) 266s 266s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 266s 266s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 266s 266s while True: 266s connect = "no" 266s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 266s if m2!=m: 266s continue 266s 266s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 266s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 266s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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_range2 = range(len(ciffile[__pycitems[0]])) 266s for ns in __loop_range2: 266s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 266s bxyz,tran = Closest( axyz,a2,ciffile) 266s 266s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 266s 266s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 266s 266s if d>dmin and d", '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: _space_group.crystal_system 266s Target id: _reflns.limit_min 266s Found explicit loop category alias: t for reflns 266s Target id: _space_group_symop.rt 266s Target id: _refine_diff.density_min 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: _refine_diff.density_max 266s Target id: _atom_type.radius_contact 266s Target id: _diffrn_refln.hkl 266s Found explicit loop category alias: a for diffrn_refln 266s Target id: _cell.reciprocal_length_b 266s Target id: _cell.reciprocal_length_c 266s Target id: _diffrn_reflns.limit_min 266s Found explicit loop category alias: t for diffrn_reflns 266s Target id: _cell.orthogonal_matrix 266s Found explicit loop category alias: c for cell 266s Target id: _refln.hkl 266s Found explicit loop category alias: r for refln 266s Target id: _space_group_symop.r 266s Target id: _atom_type.key 266s Target id: _refln.a_calc 266s Target id: _refln.b_meas 266s Target id: _cell.volume 266s Found explicit loop category alias: c for cell 266s Target id: _geom_hbond.distance_da 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: _cell.reciprocal_vector_c 266s Found explicit loop category alias: c for cell 266s Target id: _diffrn_orient_refln.hkl 266s Found explicit loop category alias: a for diffrn_orient_refln 266s Target id: _cell.convert_uij_to_betaij 266s Found explicit loop category alias: c for cell 266s Target id: _refln.f_squared_calc 266s Target id: _atom_sites_cartn_transform.mat_12 266s Target id: _refln.f_squared_meas 266s Target id: _cell.reciprocal_vector_a 266s Found explicit loop category alias: c for cell 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: _cell.atomic_mass 266s Target id: _atom_sites_cartn_transform.mat_21 266s Target id: _atom_sites_cartn_transform.matrix 266s Target id: _atom_site.cartn_xyz 266s Found explicit loop category alias: a for atom_site 266s Target id: _refln.f_complex 266s Found explicit loop category alias: r for refln 266s Found category used as item tag: subscribing 266s Set sub_subject to atom_type_scat 266s Target id: _refln.f_meas 266s Target id: _cell.vector_b 266s Target id: _atom_sites_fract_transform.vector 266s Found explicit loop category alias: t for atom_sites_fract_transform 266s Target id: _refln.intensity_calc 266s Target id: _cell.reciprocal_vector_b 267s Found explicit loop category alias: c for cell 267s Target id: _refln.sin_theta_over_lambda 267s Found explicit loop category alias: r for refln 267s Target id: _exptl_crystal_face.hkl 267s Found explicit loop category alias: f for exptl_crystal_face 267s Target id: _refln.a_meas 267s Target id: _diffrn_standard_refln.hkl 267s Found explicit loop category alias: d for diffrn_standard_refln 267s Target id: _cell.vector_c 267s Target id: _cell.metric_tensor 267s Found explicit loop category alias: c for cell 267s Target id: geom_contact 267s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 267s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_model_site.label'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range1 = range(len(ciffile[__pycitems[0]])) 267s for __pi1 in __loop_range1: 267s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 267s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 267s 267s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_model_site.label'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range2 = range(len(ciffile[__pycitems[0]])) 267s for __pi2 in __loop_range2: 267s if ciffile["_model_site.symop"][__pi2]!='1_555': 267s continue 267s 267s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 267s 267s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 267s 267s label = ciffile["_model_site.label"][__pi2] 267s 267s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_space_group_symop.id'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range3 = range(len(ciffile[__pycitems[0]])) 267s for ns in __loop_range3: 267s 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]) 267s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 267s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 267s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 267s tran = list( StarList([i,j,k])) 267s bxyz = drel_runtime.drel_add(axyz,tran) 267s 267s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 267s 267s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 267s 267s if dradc: 267s continue 267s 267s 267s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 267s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 267s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 267s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 267s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 267s 267s 267s 267s 267s 267s 267s 267s 267s 267s 267s 267s 267s Target id: _atom_sites_cartn_transform.mat_13 267s Target id: _atom_type.number_in_cell 267s Found explicit loop category alias: t for atom_type 267s Target id: _model_site.adp_eigen_system 267s Target id: _atom_site_aniso.matrix_u 267s Found explicit loop category alias: a for atom_site_aniso 267s Target id: _space_group_symop.seitz_matrix 267s Target id: _cell.reciprocal_metric_tensor 267s Found explicit loop category alias: c for cell 267s Target id: _model_site.adp_matrix_beta 267s Found explicit loop category alias: m for model_site 267s Set sub_subject to atom_site 267s Set sub_subject to space_group_symop 267s Target id: _cell.vector_a 267s Target id: _cell_measurement_refln.hkl 267s Found explicit loop category alias: c for cell_measurement_refln 267s Target id: _atom_type_scat.dispersion 267s Found explicit loop category alias: s for atom_type_scat 267s Target id: _diffrn_reflns.limit_max 267s Found explicit loop category alias: t for diffrn_reflns 267s Target id: _atom_type_scat.cromer_mann_coeffs 267s Found explicit loop category alias: t for atom_type_scat 267s Target id: _atom_sites_cartn_transform.mat_31 267s Target id: _geom_angle.value 267s Found explicit loop category alias: a for geom_angle 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_site 267s Target id: _atom_sites_cartn_transform.mat_32 267s Target id: _refine_ls.f_calc_precision 267s Target id: _refln.form_factor_table 267s Found explicit loop category alias: r for refln 267s Target id: _cell.reciprocal_angle_gamma 267s Found explicit loop category alias: c for cell 267s Target id: _refine_ls.r_factor_all 267s Target id: _model_site.type_symbol 267s Target id: _model_site.cartn_xyz 267s Found explicit loop category alias: m for model_site 267s Target id: _atom_site_aniso.type_symbol 267s Target id: _geom_contact.distance 267s Found explicit loop category alias: c for geom_contact 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_site 267s Target id: _model_site.fract_xyz 267s Found explicit loop category alias: m for model_site 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_site 267s Target id: geom_angle 267s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 267s dmin = ciffile['_geom.bond_distance_min'] 267s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_model_site.label'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range1 = range(len(ciffile[__pycitems[0]])) 267s for i in __loop_range1: 267s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 267s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_model_site.label'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range2 = range(len(ciffile[__pycitems[0]])) 267s for j in __loop_range2: 267s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 267s continue 267s 267s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 267s 267s d1 = numpy.linalg.norm( v1) 267s 267s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 267s continue 267s 267s 267s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 267s 267s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_model_site.label'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range3 = range(len(ciffile[__pycitems[0]])) 267s __loop_range3 = [a for a in __loop_range3 if a > j] 267s for k in __loop_range3: 267s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 267s continue 267s 267s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 267s 267s d2 = numpy.linalg.norm( v2) 267s 267s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 267s continue 267s 267s 267s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 267s 267s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 267s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 267s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 267s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 267s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 267s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 267s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 267s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 267s 267s 267s 267s 267s 267s 267s 267s 267s Target id: _exptl_crystal.density_diffrn 267s Target id: _geom_bond.distance 267s Found explicit loop category alias: b for geom_bond 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_site 267s Target id: _atom_site.type_symbol 267s Target id: _space_group_symop.t 267s Target id: _atom_type_scat.dispersion_imag 267s Found explicit loop category alias: q for atom_type_scat 267s Target id: _cell.reciprocal_orthogonal_matrix 267s Target id: atom_type 267s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 267s typelist = list() 267s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 267s print('names in cat = %s' % repr(__pyallitems)) 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('names in cat -> %s' % repr(__pycitems)) 267s if len(__pycitems)==0: 267s __pydummy = ciffile['_atom_site.label'] 267s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 267s print('After category creation, names in cat ->' + repr(__pycitems)) 267s 267s __loop_range1 = range(len(ciffile[__pycitems[0]])) 267s for __pi1 in __loop_range1: 267s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 267s if type not in typelist: 267s typelist = drel_runtime.aug_append(typelist,type) 267s 267s 267s 267s for type in copy(typelist): 267s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 267s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 267s 267s 267s 267s Target id: _atom_sites_cartn_transform.mat_11 267s Target id: _geom_hbond.distance_dh 267s Found explicit loop category alias: g for geom_hbond 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_site 267s Found category used as item tag: subscribing 267s Set sub_subject to atom_site 267s Target id: _atom_site_aniso.matrix_b 267s Found explicit loop category alias: a for atom_site_aniso 267s Target id: _space_group.multiplicity 267s Target id: _atom_sites_cartn_transform.mat_22 267s Target id: _cell.reciprocal_angle_alpha 267s Found explicit loop category alias: c for cell 267s Target id: _refln.d_spacing 267s 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 }"] 267s 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 }'] 267s 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 }"] 267s 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 }'] 267s 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 }"] 267s 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 }'] 267s 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 }"] 267s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 267s def AtomType (s,ciffile): 267s m = len( s) 267s n = 1 267s 267s if m>1 and s[1] not in '0123456789': 267s n = 2 267s 267s 267s if m>2 and s[2] in '+-': 267s n = 3 267s 267s 267s if m>3 and s[3] in '+-': 267s n = 4 267s 267s 267s AtomType = s[0:n] 267s 267s 267s return AtomType 267s 267s Set sub_subject to space_group_symop 267s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 267s def SymEquiv (c,x,ciffile): 267s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 267s 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)) 267s 267s 267s return SymEquiv 267s 267s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 267s def Symop (n,t,ciffile): 267s d = drel_runtime.drel_add(t,5) 267s 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])) 267s 267s 267s return Symop 267s 267s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 267s def Closest (v,w,ciffile): 267s d = numpy.subtract(v,w) 267s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 267s 267s Closest = list( [drel_runtime.drel_add(v,t),t]) 267s 267s 267s return Closest 267s 267s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 267s def SymLat (s,ciffile): 267s if s[0]==' ': 267s v = StarList([5,5,5]) 267s 267s else: 267s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 267s 267s SymLat = numpy.subtract(v,5) 267s 267s 267s return SymLat 267s 267s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 267s def SeitzFromJones (j,ciffile): 267s joneschrs = "123456xyz/,+- " 267s 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') 267s 267s axis = 0 267s 267s sign = 1 267s 267s inum = 0 267s 267s for i in range(0,numpy.subtract(len( j),1)+1,1): 267s c = j[i] 267s if c not in joneschrs: 267s print( 'illegal char in symmetry xyz') 267s 267s 267s if c==' ': 267s continue 267s 267s 267s if c==',': 267s axis = drel_runtime.aug_add(axis,1) 267s inum = 0 267s 267s sign = 1 267s 267s 267s elif c=='+': 267s sign = drel_runtime.drel_dot(+1,1) 267s 267s elif c=='-': 267s sign = drel_runtime.drel_dot(-1,1) 267s 267s elif c=='x': 267s s[axis,0] = sign 267s 267s elif c=='y': 267s s[axis,1] = sign 267s 267s elif c=='z': 267s s[axis,2] = sign 267s 267s else: 267s if inum==0: 267s m = int( c) 267s 267s if inum==1 and c!='/': 267s print( 'illegal num in symmetry xyz') 267s 267s 267s if inum==2: 267s n = int( c) 267s if n==5: 267s print( 'illegal translation in symmetry xyz') 267s 267s 267s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 267s 267s sign = 1 267s 267s 267s 267s inum = drel_runtime.aug_add(inum,1) 267s 267s 267s 267s 267s 267s SeitzFromJones = s 267s 267s 267s return SeitzFromJones 267s 267s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 267s def SymKey (s,ciffile): 267s if s=='.': 267s n = 1 267s 267s else: 267s n = int( s[0]) 267s 267s SymKey = n 267s 267s 267s return SymKey 267s 267s All recursive calls will set allow_defaults to False 267s Recursion watch: call stack: ['_atom_type.radius_bond'] 267s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 267s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 267s All recursive calls will set allow_defaults to True 267s Recursion watch: call stack: ['_atom_type.radius_bond'] 267s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 267s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 268s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h']. 268s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type.oxidation_number'] 268s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 268s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 268s Turning [0.74, 0.77, 0.37] into string 268s 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']} 268s Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37] 268s CIF_CORE3.0.06 is a DDLm dictionary 268s Import mode All applied to following frames 268s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 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.fv8kr8/build.fXb/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{} 269s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 269s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 269s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 269s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 269s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 269s Doing full dictionary initialisation 269s Target id: _exptl_crystal.colour 269s Target id: _atom_sites_cartn_transform.vector 269s Target id: _refln.f_squared_meas_su 269s Target id: _cell.convert_uiso_to_uij 269s Found explicit loop category alias: c for cell 269s Target id: _refln.b_calc 269s Target id: _diffrn_reflns_transf_matrix.tij 269s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 269s Target id: _atom_site.tensor_beta 269s Found explicit loop category alias: a for atom_site 269s Target id: _atom_type_scat.dispersion_real 269s Found explicit loop category alias: q for atom_type_scat 269s Target id: _cell.reciprocal_angle_beta 269s Found explicit loop category alias: c for cell 269s Target id: _refln.f_calc 269s Target id: _diffrn_orient_matrix.ubij 269s Found explicit loop category alias: o for diffrn_orient_matrix 269s Target id: _display_colour.rgb 269s Found explicit loop category alias: c for display_colour 269s Target id: _atom_sites_fract_transform.matrix 269s Found explicit loop category alias: a for atom_sites_fract_transform 269s Target id: _reflns_shell.d_res_limits 269s Found explicit loop category alias: s for reflns_shell 269s Target id: _atom_sites_cartn_transform.mat_33 269s Target id: _cell.reciprocal_length_a 269s Target id: _model_site.radius_contact 269s Found explicit loop category alias: m for model_site 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_type 269s Target id: _exptl_crystal.f_000 269s Target id: geom_bond 269s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 269s dmin = ciffile['_geom.bond_distance_min'] 269s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_model_site.label'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range1 = range(len(ciffile[__pycitems[0]])) 269s for i in __loop_range1: 269s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 269s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_model_site.label'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range2 = range(len(ciffile[__pycitems[0]])) 269s for j in __loop_range2: 269s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 269s continue 269s 269s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 269s 269s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 269s continue 269s 269s 269s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 269s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 269s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 269s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 269s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 269s 269s 269s 269s 269s 269s 269s Target id: _space_group_symop.id 269s Target id: _refln.f_meas_su 269s Target id: _reflns.limit_max 269s Found explicit loop category alias: t for reflns 269s Target id: _geom_hbond.angle_dha 269s Found explicit loop category alias: a for geom_hbond 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_site 269s Target id: _refln.phase_calc 269s Target id: model_site 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_type 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_type 269s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 269s atomlist = list() 269s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_atom_site.label'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range1 = range(len(ciffile[__pycitems[0]])) 269s for __pi1 in __loop_range1: 269s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 269s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 269s 269s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 269s 269s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 269s 269s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 269s 269s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 269s 269s 269s molelist = list() 269s dmin = ciffile['_geom.bond_distance_min'] 269s m = 0 269s n = 0 269s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 269s if m1!=0: 269s continue 269s 269s m = drel_runtime.aug_add(m,1) 269s 269s n = drel_runtime.aug_add(n,1) 269s 269s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 269s 269s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 269s 269s while True: 269s connect = "no" 269s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 269s if m2!=m: 269s continue 269s 269s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 269s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 269s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_space_group_symop.id'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range2 = range(len(ciffile[__pycitems[0]])) 269s for ns in __loop_range2: 269s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 269s bxyz,tran = Closest( axyz,a2,ciffile) 269s 269s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 269s 269s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 269s 269s if d>dmin and d", 'SyntaxError()') 269s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 269s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 269s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 269s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 269s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 269s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 269s tok = call_errorfunc(self.errorfunc, errtoken, self) 269s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 269s r = errorfunc(token) 269s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 269s raise SyntaxError 269s None 269s Target id: _space_group.crystal_system 269s Target id: _reflns.limit_min 269s Found explicit loop category alias: t for reflns 269s Target id: _space_group_symop.rt 269s Target id: _refine_diff.density_min 269s Target id: _model_site.radius_bond 269s Found explicit loop category alias: m for model_site 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_type 269s Target id: _refine_diff.density_max 269s Target id: _atom_type.radius_contact 269s Target id: _diffrn_refln.hkl 269s Found explicit loop category alias: a for diffrn_refln 269s Target id: _cell.reciprocal_length_b 269s Target id: _cell.reciprocal_length_c 269s Target id: _diffrn_reflns.limit_min 269s Found explicit loop category alias: t for diffrn_reflns 269s Target id: _cell.orthogonal_matrix 269s Found explicit loop category alias: c for cell 269s Target id: _refln.hkl 269s Found explicit loop category alias: r for refln 269s Target id: _space_group_symop.r 269s Target id: _atom_type.key 269s Target id: _refln.a_calc 269s Target id: _refln.b_meas 269s Target id: _cell.volume 269s Found explicit loop category alias: c for cell 269s Target id: _geom_hbond.distance_da 269s Found explicit loop category alias: g for geom_hbond 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_site 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_site 269s Target id: _cell.reciprocal_vector_c 269s Found explicit loop category alias: c for cell 269s Target id: _diffrn_orient_refln.hkl 269s Found explicit loop category alias: a for diffrn_orient_refln 269s Target id: _cell.convert_uij_to_betaij 269s Found explicit loop category alias: c for cell 269s Target id: _refln.f_squared_calc 269s Target id: _atom_sites_cartn_transform.mat_12 269s Target id: _refln.f_squared_meas 269s Target id: _cell.reciprocal_vector_a 269s Found explicit loop category alias: c for cell 269s Target id: _geom_hbond.distance_ha 269s Found explicit loop category alias: g for geom_hbond 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_site 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_site 269s Target id: _cell.atomic_mass 269s Target id: _atom_sites_cartn_transform.mat_21 269s Target id: _atom_sites_cartn_transform.matrix 269s Target id: _atom_site.cartn_xyz 269s Found explicit loop category alias: a for atom_site 269s Target id: _refln.f_complex 269s Found explicit loop category alias: r for refln 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_type_scat 269s Target id: _refln.f_meas 269s Target id: _cell.vector_b 269s Target id: _atom_sites_fract_transform.vector 269s Found explicit loop category alias: t for atom_sites_fract_transform 269s Target id: _refln.intensity_calc 269s Target id: _cell.reciprocal_vector_b 269s Found explicit loop category alias: c for cell 269s Target id: _refln.sin_theta_over_lambda 269s Found explicit loop category alias: r for refln 269s Target id: _exptl_crystal_face.hkl 269s Found explicit loop category alias: f for exptl_crystal_face 269s Target id: _refln.a_meas 269s Target id: _diffrn_standard_refln.hkl 269s Found explicit loop category alias: d for diffrn_standard_refln 269s Target id: _cell.vector_c 269s Target id: _cell.metric_tensor 269s Found explicit loop category alias: c for cell 269s Target id: geom_contact 269s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 269s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_model_site.label'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range1 = range(len(ciffile[__pycitems[0]])) 269s for __pi1 in __loop_range1: 269s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 269s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 269s 269s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_model_site.label'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range2 = range(len(ciffile[__pycitems[0]])) 269s for __pi2 in __loop_range2: 269s if ciffile["_model_site.symop"][__pi2]!='1_555': 269s continue 269s 269s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 269s 269s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 269s 269s label = ciffile["_model_site.label"][__pi2] 269s 269s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_space_group_symop.id'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range3 = range(len(ciffile[__pycitems[0]])) 269s for ns in __loop_range3: 269s 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]) 269s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 269s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 269s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 269s tran = list( StarList([i,j,k])) 269s bxyz = drel_runtime.drel_add(axyz,tran) 269s 269s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 269s 269s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 269s 269s if dradc: 269s continue 269s 269s 269s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 269s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 269s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 269s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 269s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 269s 269s 269s 269s 269s 269s 269s 269s 269s 269s 269s 269s 269s Target id: _atom_sites_cartn_transform.mat_13 269s Target id: _atom_type.number_in_cell 269s Found explicit loop category alias: t for atom_type 269s Target id: _model_site.adp_eigen_system 269s Target id: _atom_site_aniso.matrix_u 269s Found explicit loop category alias: a for atom_site_aniso 269s Target id: _space_group_symop.seitz_matrix 269s Target id: _cell.reciprocal_metric_tensor 269s Found explicit loop category alias: c for cell 269s Target id: _model_site.adp_matrix_beta 269s Found explicit loop category alias: m for model_site 269s Set sub_subject to atom_site 269s Set sub_subject to space_group_symop 269s Target id: _cell.vector_a 269s Target id: _cell_measurement_refln.hkl 269s Found explicit loop category alias: c for cell_measurement_refln 269s Target id: _atom_type_scat.dispersion 269s Found explicit loop category alias: s for atom_type_scat 269s Target id: _diffrn_reflns.limit_max 269s Found explicit loop category alias: t for diffrn_reflns 269s Target id: _atom_type_scat.cromer_mann_coeffs 269s Found explicit loop category alias: t for atom_type_scat 269s Target id: _atom_sites_cartn_transform.mat_31 269s Target id: _geom_angle.value 269s Found explicit loop category alias: a for geom_angle 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_site 269s Target id: _atom_sites_cartn_transform.mat_32 269s Target id: _refine_ls.f_calc_precision 269s Target id: _refln.form_factor_table 269s Found explicit loop category alias: r for refln 269s Target id: _cell.reciprocal_angle_gamma 269s Found explicit loop category alias: c for cell 269s Target id: _refine_ls.r_factor_all 269s Target id: _model_site.type_symbol 269s Target id: _model_site.cartn_xyz 269s Found explicit loop category alias: m for model_site 269s Target id: _atom_site_aniso.type_symbol 269s Target id: _geom_contact.distance 269s Found explicit loop category alias: c for geom_contact 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_site 269s Target id: _model_site.fract_xyz 269s Found explicit loop category alias: m for model_site 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_site 269s Target id: geom_angle 269s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 269s dmin = ciffile['_geom.bond_distance_min'] 269s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_model_site.label'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range1 = range(len(ciffile[__pycitems[0]])) 269s for i in __loop_range1: 269s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 269s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_model_site.label'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range2 = range(len(ciffile[__pycitems[0]])) 269s for j in __loop_range2: 269s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 269s continue 269s 269s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 269s 269s d1 = numpy.linalg.norm( v1) 269s 269s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 269s continue 269s 269s 269s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 269s 269s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_model_site.label'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range3 = range(len(ciffile[__pycitems[0]])) 269s __loop_range3 = [a for a in __loop_range3 if a > j] 269s for k in __loop_range3: 269s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 269s continue 269s 269s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 269s 269s d2 = numpy.linalg.norm( v2) 269s 269s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 269s continue 269s 269s 269s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 269s 269s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 269s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 269s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 269s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 269s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 269s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 269s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 269s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 269s 269s 269s 269s 269s 269s 269s 269s 269s Target id: _exptl_crystal.density_diffrn 269s Target id: _geom_bond.distance 269s Found explicit loop category alias: b for geom_bond 269s Found category used as item tag: subscribing 269s Set sub_subject to atom_site 269s Target id: _atom_site.type_symbol 269s Target id: _space_group_symop.t 269s Target id: _atom_type_scat.dispersion_imag 269s Found explicit loop category alias: q for atom_type_scat 269s Target id: _cell.reciprocal_orthogonal_matrix 269s Target id: atom_type 269s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 269s typelist = list() 269s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 269s print('names in cat = %s' % repr(__pyallitems)) 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('names in cat -> %s' % repr(__pycitems)) 269s if len(__pycitems)==0: 269s __pydummy = ciffile['_atom_site.label'] 269s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 269s print('After category creation, names in cat ->' + repr(__pycitems)) 269s 269s __loop_range1 = range(len(ciffile[__pycitems[0]])) 269s for __pi1 in __loop_range1: 269s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 269s if type not in typelist: 269s typelist = drel_runtime.aug_append(typelist,type) 269s 269s 269s 269s for type in copy(typelist): 269s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 269s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 269s 269s 271s . 271s Target id: _atom_sites_cartn_transform.mat_11 271s Target id: _geom_hbond.distance_dh 271s Found explicit loop category alias: g for geom_hbond 271s Found category used as item tag: subscribing 271s Set sub_subject to atom_site 271s Found category used as item tag: subscribing 271s Set sub_subject to atom_site 271s Target id: _atom_site_aniso.matrix_b 271s Found explicit loop category alias: a for atom_site_aniso 271s Target id: _space_group.multiplicity 271s Target id: _atom_sites_cartn_transform.mat_22 271s Target id: _cell.reciprocal_angle_alpha 271s Found explicit loop category alias: c for cell 271s Target id: _refln.d_spacing 271s 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 }"] 271s 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 }'] 271s 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 }"] 271s 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 }'] 271s 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 }"] 271s 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 }'] 271s 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 }"] 271s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 271s def AtomType (s,ciffile): 271s m = len( s) 271s n = 1 271s 271s if m>1 and s[1] not in '0123456789': 271s n = 2 271s 271s 271s if m>2 and s[2] in '+-': 271s n = 3 271s 271s 271s if m>3 and s[3] in '+-': 271s n = 4 271s 271s 271s AtomType = s[0:n] 271s 271s 271s return AtomType 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 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 'Closest' (this is OK for category methods) 271s def Closest (v,w,ciffile): 271s d = numpy.subtract(v,w) 271s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 271s 271s Closest = list( [drel_runtime.drel_add(v,t),t]) 271s 271s 271s return Closest 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 WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 271s def SeitzFromJones (j,ciffile): 271s joneschrs = "123456xyz/,+- " 271s 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') 271s 271s axis = 0 271s 271s sign = 1 271s 271s inum = 0 271s 271s for i in range(0,numpy.subtract(len( j),1)+1,1): 271s c = j[i] 271s if c not in joneschrs: 271s print( 'illegal char in symmetry xyz') 271s 271s 271s if c==' ': 271s continue 271s 271s 271s if c==',': 271s axis = drel_runtime.aug_add(axis,1) 271s inum = 0 271s 271s sign = 1 271s 271s 271s elif c=='+': 271s sign = drel_runtime.drel_dot(+1,1) 271s 271s elif c=='-': 271s sign = drel_runtime.drel_dot(-1,1) 271s 271s elif c=='x': 271s s[axis,0] = sign 271s 271s elif c=='y': 271s s[axis,1] = sign 271s 271s elif c=='z': 271s s[axis,2] = sign 271s 271s else: 271s if inum==0: 271s m = int( c) 271s 271s if inum==1 and c!='/': 271s print( 'illegal num in symmetry xyz') 271s 271s 271s if inum==2: 271s n = int( c) 271s if n==5: 271s print( 'illegal translation in symmetry xyz') 271s 271s 271s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 271s 271s sign = 1 271s 271s 271s 271s inum = drel_runtime.aug_add(inum,1) 271s 271s 271s 271s 271s 271s SeitzFromJones = s 271s 271s 271s return SeitzFromJones 271s 271s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 271s def SymKey (s,ciffile): 271s if s=='.': 271s n = 1 271s 271s else: 271s n = int( s[0]) 271s 271s SymKey = n 271s 271s 271s return SymKey 271s 271s CIF_CORE3.0.06 is a DDLm dictionary 271s Import mode All applied to following frames 271s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 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.fv8kr8/build.fXb/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.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 271s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 271s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 271s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 272s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 272s Doing full dictionary initialisation 272s Target id: _exptl_crystal.colour 272s Target id: _atom_sites_cartn_transform.vector 272s Target id: _refln.f_squared_meas_su 272s Target id: _cell.convert_uiso_to_uij 272s Found explicit loop category alias: c for cell 272s Target id: _refln.b_calc 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.tensor_beta 272s Found explicit loop category alias: a for atom_site 272s Target id: _atom_type_scat.dispersion_real 272s Found explicit loop category alias: q for atom_type_scat 272s Target id: _cell.reciprocal_angle_beta 272s Found explicit loop category alias: c for cell 272s Target id: _refln.f_calc 272s Target id: _diffrn_orient_matrix.ubij 272s Found explicit loop category alias: o for diffrn_orient_matrix 272s Target id: _display_colour.rgb 272s Found explicit loop category alias: c for display_colour 272s Target id: _atom_sites_fract_transform.matrix 272s Found explicit loop category alias: a for atom_sites_fract_transform 272s Target id: _reflns_shell.d_res_limits 272s Found explicit loop category alias: s for reflns_shell 272s Target id: _atom_sites_cartn_transform.mat_33 272s Target id: _cell.reciprocal_length_a 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: _exptl_crystal.f_000 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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: _space_group_symop.id 272s Target id: _refln.f_meas_su 272s Target id: _reflns.limit_max 272s Found explicit loop category alias: t for reflns 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: _refln.phase_calc 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.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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", '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: _space_group.crystal_system 272s Target id: _reflns.limit_min 272s Found explicit loop category alias: t for reflns 272s Target id: _space_group_symop.rt 272s Target id: _refine_diff.density_min 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: _refine_diff.density_max 272s Target id: _atom_type.radius_contact 272s Target id: _diffrn_refln.hkl 272s Found explicit loop category alias: a for diffrn_refln 272s Target id: _cell.reciprocal_length_b 272s Target id: _cell.reciprocal_length_c 272s Target id: _diffrn_reflns.limit_min 272s Found explicit loop category alias: t for diffrn_reflns 272s Target id: _cell.orthogonal_matrix 272s Found explicit loop category alias: c for cell 272s Target id: _refln.hkl 272s Found explicit loop category alias: r for refln 272s Target id: _space_group_symop.r 272s Target id: _atom_type.key 272s Target id: _refln.a_calc 272s Target id: _refln.b_meas 272s Target id: _cell.volume 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: _cell.reciprocal_vector_c 272s Found explicit loop category alias: c for cell 272s Target id: _diffrn_orient_refln.hkl 272s Found explicit loop category alias: a for diffrn_orient_refln 272s Target id: _cell.convert_uij_to_betaij 272s Found explicit loop category alias: c for cell 272s Target id: _refln.f_squared_calc 272s Target id: _atom_sites_cartn_transform.mat_12 272s Target id: _refln.f_squared_meas 272s Target id: _cell.reciprocal_vector_a 272s Found explicit loop category alias: c for cell 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: _cell.atomic_mass 272s Target id: _atom_sites_cartn_transform.mat_21 272s Target id: _atom_sites_cartn_transform.matrix 272s Target id: _atom_site.cartn_xyz 272s Found explicit loop category alias: a for atom_site 272s Target id: _refln.f_complex 272s Found explicit loop category alias: r for refln 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_type_scat 272s Target id: _refln.f_meas 272s Target id: _cell.vector_b 272s Target id: _atom_sites_fract_transform.vector 272s Found explicit loop category alias: t for atom_sites_fract_transform 272s Target id: _refln.intensity_calc 272s Target id: _cell.reciprocal_vector_b 272s Found explicit loop category alias: c for cell 272s Target id: _refln.sin_theta_over_lambda 272s Found explicit loop category alias: r for refln 272s Target id: _exptl_crystal_face.hkl 272s Found explicit loop category alias: f for exptl_crystal_face 272s Target id: _refln.a_meas 272s Target id: _diffrn_standard_refln.hkl 272s Found explicit loop category alias: d for diffrn_standard_refln 272s Target id: _cell.vector_c 272s Target id: _cell.metric_tensor 272s Found explicit loop category alias: c for cell 272s Target id: geom_contact 272s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 272s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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 __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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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: _atom_sites_cartn_transform.mat_13 272s Target id: _atom_type.number_in_cell 272s Found explicit loop category alias: t for atom_type 272s Target id: _model_site.adp_eigen_system 272s Target id: _atom_site_aniso.matrix_u 272s Found explicit loop category alias: a for atom_site_aniso 272s Target id: _space_group_symop.seitz_matrix 272s Target id: _cell.reciprocal_metric_tensor 272s Found explicit loop category alias: c for cell 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: _cell.vector_a 272s Target id: _cell_measurement_refln.hkl 272s Found explicit loop category alias: c for cell_measurement_refln 272s Target id: _atom_type_scat.dispersion 272s Found explicit loop category alias: s for atom_type_scat 272s Target id: _diffrn_reflns.limit_max 272s Found explicit loop category alias: t for diffrn_reflns 272s Target id: _atom_type_scat.cromer_mann_coeffs 272s Found explicit loop category alias: t for atom_type_scat 272s Target id: _atom_sites_cartn_transform.mat_31 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 Target id: _atom_sites_cartn_transform.mat_32 272s Target id: _refine_ls.f_calc_precision 272s Target id: _refln.form_factor_table 272s Found explicit loop category alias: r for refln 272s Target id: _cell.reciprocal_angle_gamma 272s Found explicit loop category alias: c for cell 272s Target id: _refine_ls.r_factor_all 272s Target id: _model_site.type_symbol 272s Target id: _model_site.cartn_xyz 272s Found explicit loop category alias: m for model_site 272s Target id: _atom_site_aniso.type_symbol 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: _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: 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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: _exptl_crystal.density_diffrn 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_site.type_symbol 272s Target id: _space_group_symop.t 272s Target id: _atom_type_scat.dispersion_imag 272s Found explicit loop category alias: q for atom_type_scat 272s Target id: _cell.reciprocal_orthogonal_matrix 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.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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: _atom_sites_cartn_transform.mat_11 272s Target id: _geom_hbond.distance_dh 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: _atom_site_aniso.matrix_b 272s Found explicit loop category alias: a for atom_site_aniso 272s Target id: _space_group.multiplicity 272s Target id: _atom_sites_cartn_transform.mat_22 272s Target id: _cell.reciprocal_angle_alpha 272s Found explicit loop category alias: c for cell 272s Target id: _refln.d_spacing 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 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 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 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 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 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 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 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 Set sub_subject to space_group_symop 272s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 272s def SymEquiv (c,x,ciffile): 272s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 272s 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)) 272s 272s 272s return SymEquiv 272s 272s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 272s def Symop (n,t,ciffile): 272s d = drel_runtime.drel_add(t,5) 272s 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])) 272s 272s 272s return Symop 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 'SymLat' (this is OK for category methods) 272s def SymLat (s,ciffile): 272s if s[0]==' ': 272s v = StarList([5,5,5]) 272s 272s else: 272s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 272s 272s SymLat = numpy.subtract(v,5) 272s 272s 272s return SymLat 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 272s 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 demo_dic0.1.1 is a DDLm dictionary 272s Import mode All applied to following frames 272s [] 272s Loopable cats:['diffrn_scan_simple', 'simple_data_axis', 'diffrn_scan_frame', 'diffrn_radiation', 'array_structure_list', 'simple_array_axis', 'diffrn_data_frame', 'diffrn_refln', 'goniometer_axis', 'diffrn_scan_frame_monitor', 'array_data', 'diffrn_detector_monolithic_element', 'array_element_size', 'array_structure', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'diffrn_detector_element', 'detector_axis', 'scan_array_data', 'array_structure_list_section', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'array_structure_list_axis', 'diffrn_detector', 'diffrn_scan', 'diffrn_measurement', 'axis', 'full_frame', 'diffrn_scan_axis', 'array_intensities', 'diffrn_detector_monolithic', 'diffrn_radiation_wavelength'] 272s Expansion list:{} 272s Expansion cat/obj values: {} 272s Keys for categories{'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'goniometer_axis': [['_goniometer_axis.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_data': [['_array_data.binary_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'detector_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.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_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'axis': [['_axis.id', '_axis.equipment']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 272s Doing full dictionary initialisation 272s Target id: _axis.vector[1] 272s Target id: _axis.offset 272s Target id: _array_structure_list.id 272s Target id: simple_data_axis 272s Set sub_subject to diffrn_scan 272s Set sub_subject to full_frame 272s Set sub_subject to diffrn_scan_simple 272s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 272s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 272s for __pi1 in __loop_range1: 272s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 272s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 272s 272s frame_key = StarList([scan_id,one_frame_id]) 272s 272s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 272s 272s maxprec = 0 272s 272s __pyallitems = {'_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.array_id', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.direction'} 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['_array_structure_list.array_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 __pi2 in __loop_range2: 272s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 272s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 272s precedence = ciffile["_array_structure_list.precedence"][__pi2] 272s 272s maxprec = max( StarList([maxprec,precedence])) 272s 272s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 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['_array_structure_list_axis.axis_set_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 __pi3 in __loop_range3: 272s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 272s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 272s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 272s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 272s 272s 272s 272s 272s 272s 272s 272s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 272s __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')]}) 272s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 272s 272s 272s 272s 272s Target id: _diffrn_scan.frame_id_start 272s Found explicit loop category alias: ds for diffrn_scan 272s Target id: _axis.vector[3] 272s Target id: _diffrn_detector.number_of_elements 272s Found explicit loop category alias: dd for diffrn_detector 272s Target id: diffrn_scan_frame 272s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 272s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 272s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 272s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 272s 272s 272s 272s Target id: _scan_array_data.array_data 272s Found explicit loop category alias: sad for scan_array_data 272s Set sub_subject to diffrn_scan 272s Set sub_subject to diffrn_scan_frame 272s Set sub_subject to full_frame 272s Set sub_subject to array_data 272s Target id: simple_array_axis 272s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 272s seen_sets = list() 272s seen_axes = list() 272s coupled_sets = list() 272s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 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['_array_structure_list_axis.axis_set_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_range1 = range(len(ciffile[__pycitems[0]])) 272s for __pi1 in __loop_range1: 272s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 272s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 272s 272s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 272s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 272s 272s else: 272s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 272s 272s 272s 272s coupled_axes = list() 272s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 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['_array_structure_list_axis.axis_set_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 __pi2 in __loop_range2: 272s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 272s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 272s 272s 272s __pyallitems = {'_axis.depends_on', '_axis.key', '_axis.type', '_axis.vector[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset', '_axis.offset[3]', '_axis.rotation', '_axis.system', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector', '_axis.id', '_axis.offset[2]', '_axis.rotation_axis', '_axis.equipment_component', '_axis.equipment', '_axis.offset_convention2'} 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['_axis.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 __pi2 in __loop_range2: 272s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 272s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 272s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 272s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 272s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 272s 272s 272s 272s 272s Target id: _axis.vector_convention2 272s Target id: _full_frame.id 272s Target id: _diffrn_scan_frame.key 272s Target id: _diffrn_detector_monolithic_element.key 272s Target id: array_data 272s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 272s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id'} 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['_diffrn_scan_simple_frames.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 __pi2 in __loop_range2: 272s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 272s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 272s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 272s 272s 272s 272s 272s Target id: _simple_array_axis.vector_convention2 272s Found explicit loop category alias: saa for simple_array_axis 272s Target id: _diffrn_scan.number_of_scanned_axes 272s Found explicit loop category alias: ds for diffrn_scan 272s Target id: _diffrn_scan_axis.key 272s Target id: diffrn_scan_simple_frames 272s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 272s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 272s for __pi1 in __loop_range1: 272s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 272s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 272s __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)]]}) 272s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 272s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 272s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 272s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 272s __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))])]}) 272s 272s 272s 272s 272s Target id: _axis.vector[2] 272s Target id: scan_array_data 272s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 272s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 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['_'] 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 __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 272s 272s 272s 272s Target id: _diffrn_data_frame.detector_element_key 272s Target id: _diffrn_data_frame.key 272s Found explicit loop category alias: ddf for diffrn_data_frame 272s Target id: _diffrn_scan_simple_frames.id 272s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 272s Target id: _simple_array_axis.offset_convention2 272s Found explicit loop category alias: saa for simple_array_axis 272s Target id: _axis.vector 272s Target id: _diffrn_scan_simple.axis_id 272s Found explicit loop category alias: dss for diffrn_scan_simple 272s Target id: _full_frame.frame_id 272s Target id: _axis.key 272s Target id: _full_frame.scan_id 272s Target id: _array_structure_list_axis.id 272s Target id: _diffrn_scan.number_of_detectors 272s Target id: _diffrn_detector_element.key 272s Target id: _axis.offset_convention2 272s All recursive calls will set allow_defaults to False 272s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 272s Aliases for _diffrn_detector_monolithic.id: [] 272s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 272s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 272s Aliases for _diffrn_detector.number_of_elements: [] 272s Executing function for _diffrn_detector.number_of_elements: 272s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 272s Function passed variables 'adscq210-sn457' 272s names in cat = {'_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_slow'} 272s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 272s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 272s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 272s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes', '_diffrn_detector.type', '_diffrn_detector.layer_thickness'] 272s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 272s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 272s Turning [1] into string 272s 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']} 272s Set _diffrn_detector.number_of_elements to derived value [1] 272s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 272s Source dataname set: {'number_of_elements', 'make', 'layer_thickness', 'number_of_axes', 'id', 'diffrn_id', 'description', 'gain_setting'} 272s Target dataname set: {'id'} 272s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 272s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 272s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 272s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 272s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 274s 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']}. 274s Fixing item order for ['_diffrn_detector_monolithic.id'] 274s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 274s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 274s CIF_CORE3.0.06 is a DDLm dictionary 274s Import mode All applied to following frames 274s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 274s TEMPL_ATTR1.4.08 is a DDLm dictionary 274s Import mode All applied to following frames 274s [] 274s Loopable cats:[] 274s Expansion list:{} 274s Expansion cat/obj values: {} 274s Keys for categories{} 274s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 274s COM_VAL1.4.05 is a DDLm dictionary 274s Import mode All applied to following frames 274s [] 274s Loopable cats:[] 274s Expansion list:{} 274s Expansion cat/obj values: {} 274s Keys for categories{} 274s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 274s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 274s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 275s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 275s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 275s Doing full dictionary initialisation 275s Target id: _exptl_crystal.colour 275s Target id: _atom_sites_cartn_transform.vector 275s Target id: _refln.f_squared_meas_su 275s Target id: _cell.convert_uiso_to_uij 275s Found explicit loop category alias: c for cell 275s Target id: _refln.b_calc 275s Target id: _diffrn_reflns_transf_matrix.tij 275s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 275s Target id: _atom_site.tensor_beta 275s Found explicit loop category alias: a for atom_site 275s Target id: _atom_type_scat.dispersion_real 275s Found explicit loop category alias: q for atom_type_scat 275s Target id: _cell.reciprocal_angle_beta 275s Found explicit loop category alias: c for cell 275s Target id: _refln.f_calc 275s Target id: _diffrn_orient_matrix.ubij 275s Found explicit loop category alias: o for diffrn_orient_matrix 275s Target id: _display_colour.rgb 275s Found explicit loop category alias: c for display_colour 275s Target id: _atom_sites_fract_transform.matrix 275s Found explicit loop category alias: a for atom_sites_fract_transform 275s Target id: _reflns_shell.d_res_limits 275s Found explicit loop category alias: s for reflns_shell 275s Target id: _atom_sites_cartn_transform.mat_33 275s Target id: _cell.reciprocal_length_a 275s Target id: _model_site.radius_contact 275s Found explicit loop category alias: m for model_site 275s Found category used as item tag: subscribing 275s Set sub_subject to atom_type 275s Target id: _exptl_crystal.f_000 275s Target id: geom_bond 275s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 275s dmin = ciffile['_geom.bond_distance_min'] 275s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 275s print('names in cat = %s' % repr(__pyallitems)) 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('names in cat -> %s' % repr(__pycitems)) 275s if len(__pycitems)==0: 275s __pydummy = ciffile['_model_site.label'] 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('After category creation, names in cat ->' + repr(__pycitems)) 275s 275s __loop_range1 = range(len(ciffile[__pycitems[0]])) 275s for i in __loop_range1: 275s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 275s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 275s print('names in cat = %s' % repr(__pyallitems)) 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('names in cat -> %s' % repr(__pycitems)) 275s if len(__pycitems)==0: 275s __pydummy = ciffile['_model_site.label'] 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('After category creation, names in cat ->' + repr(__pycitems)) 275s 275s __loop_range2 = range(len(ciffile[__pycitems[0]])) 275s for j in __loop_range2: 275s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 275s continue 275s 275s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 275s 275s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 275s continue 275s 275s 275s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 275s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 275s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 275s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 275s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 275s 275s 275s 275s 275s 275s 275s Target id: _space_group_symop.id 275s Target id: _refln.f_meas_su 275s Target id: _reflns.limit_max 275s Found explicit loop category alias: t for reflns 275s Target id: _geom_hbond.angle_dha 275s Found explicit loop category alias: a for geom_hbond 275s Found category used as item tag: subscribing 275s Set sub_subject to atom_site 275s Target id: _refln.phase_calc 275s Target id: model_site 275s Found category used as item tag: subscribing 275s Set sub_subject to atom_type 275s Found category used as item tag: subscribing 275s Set sub_subject to atom_type 275s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 275s atomlist = list() 275s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 275s print('names in cat = %s' % repr(__pyallitems)) 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('names in cat -> %s' % repr(__pycitems)) 275s if len(__pycitems)==0: 275s __pydummy = ciffile['_atom_site.label'] 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('After category creation, names in cat ->' + repr(__pycitems)) 275s 275s __loop_range1 = range(len(ciffile[__pycitems[0]])) 275s for __pi1 in __loop_range1: 275s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 275s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 275s 275s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 275s 275s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 275s 275s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 275s 275s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 275s 275s 275s molelist = list() 275s dmin = ciffile['_geom.bond_distance_min'] 275s m = 0 275s n = 0 275s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 275s if m1!=0: 275s continue 275s 275s m = drel_runtime.aug_add(m,1) 275s 275s n = drel_runtime.aug_add(n,1) 275s 275s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 275s 275s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 275s 275s while True: 275s connect = "no" 275s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 275s if m2!=m: 275s continue 275s 275s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 275s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 275s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 275s print('names in cat = %s' % repr(__pyallitems)) 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('names in cat -> %s' % repr(__pycitems)) 275s if len(__pycitems)==0: 275s __pydummy = ciffile['_space_group_symop.id'] 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('After category creation, names in cat ->' + repr(__pycitems)) 275s 275s __loop_range2 = range(len(ciffile[__pycitems[0]])) 275s for ns in __loop_range2: 275s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 275s bxyz,tran = Closest( axyz,a2,ciffile) 275s 275s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 275s 275s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 275s 275s if d>dmin and d", 'SyntaxError()') 275s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 275s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 275s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 275s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 275s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 275s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 275s tok = call_errorfunc(self.errorfunc, errtoken, self) 275s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 275s r = errorfunc(token) 275s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 275s raise SyntaxError 275s None 275s Target id: _space_group.crystal_system 275s Target id: _reflns.limit_min 275s Found explicit loop category alias: t for reflns 275s Target id: _space_group_symop.rt 275s Target id: _refine_diff.density_min 275s Target id: _model_site.radius_bond 275s Found explicit loop category alias: m for model_site 275s Found category used as item tag: subscribing 275s Set sub_subject to atom_type 275s Target id: _refine_diff.density_max 275s Target id: _atom_type.radius_contact 275s Target id: _diffrn_refln.hkl 275s Found explicit loop category alias: a for diffrn_refln 275s Target id: _cell.reciprocal_length_b 275s Target id: _cell.reciprocal_length_c 275s Target id: _diffrn_reflns.limit_min 275s Found explicit loop category alias: t for diffrn_reflns 275s Target id: _cell.orthogonal_matrix 275s Found explicit loop category alias: c for cell 275s Target id: _refln.hkl 275s Found explicit loop category alias: r for refln 275s Target id: _space_group_symop.r 275s Target id: _atom_type.key 275s Target id: _refln.a_calc 275s Target id: _refln.b_meas 275s Target id: _cell.volume 275s Found explicit loop category alias: c for cell 275s Target id: _geom_hbond.distance_da 275s Found explicit loop category alias: g for geom_hbond 275s Found category used as item tag: subscribing 275s Set sub_subject to atom_site 275s Found category used as item tag: subscribing 275s Set sub_subject to atom_site 275s Target id: _cell.reciprocal_vector_c 275s Found explicit loop category alias: c for cell 275s Target id: _diffrn_orient_refln.hkl 275s Found explicit loop category alias: a for diffrn_orient_refln 275s Target id: _cell.convert_uij_to_betaij 275s Found explicit loop category alias: c for cell 275s Target id: _refln.f_squared_calc 275s Target id: _atom_sites_cartn_transform.mat_12 275s Target id: _refln.f_squared_meas 275s Target id: _cell.reciprocal_vector_a 275s Found explicit loop category alias: c for cell 275s Target id: _geom_hbond.distance_ha 275s Found explicit loop category alias: g for geom_hbond 275s Found category used as item tag: subscribing 275s Set sub_subject to atom_site 275s Found category used as item tag: subscribing 275s Set sub_subject to atom_site 275s Target id: _cell.atomic_mass 275s Target id: _atom_sites_cartn_transform.mat_21 275s Target id: _atom_sites_cartn_transform.matrix 275s Target id: _atom_site.cartn_xyz 275s Found explicit loop category alias: a for atom_site 275s Target id: _refln.f_complex 275s Found explicit loop category alias: r for refln 275s Found category used as item tag: subscribing 275s Set sub_subject to atom_type_scat 275s Target id: _refln.f_meas 275s Target id: _cell.vector_b 275s Target id: _atom_sites_fract_transform.vector 275s Found explicit loop category alias: t for atom_sites_fract_transform 275s Target id: _refln.intensity_calc 275s Target id: _cell.reciprocal_vector_b 275s Found explicit loop category alias: c for cell 275s Target id: _refln.sin_theta_over_lambda 275s Found explicit loop category alias: r for refln 275s Target id: _exptl_crystal_face.hkl 275s Found explicit loop category alias: f for exptl_crystal_face 275s Target id: _refln.a_meas 275s Target id: _diffrn_standard_refln.hkl 275s Found explicit loop category alias: d for diffrn_standard_refln 275s Target id: _cell.vector_c 275s Target id: _cell.metric_tensor 275s Found explicit loop category alias: c for cell 275s Target id: geom_contact 275s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 275s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 275s print('names in cat = %s' % repr(__pyallitems)) 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('names in cat -> %s' % repr(__pycitems)) 275s if len(__pycitems)==0: 275s __pydummy = ciffile['_model_site.label'] 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('After category creation, names in cat ->' + repr(__pycitems)) 275s 275s __loop_range1 = range(len(ciffile[__pycitems[0]])) 275s for __pi1 in __loop_range1: 275s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 275s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 275s 275s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 275s print('names in cat = %s' % repr(__pyallitems)) 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('names in cat -> %s' % repr(__pycitems)) 275s if len(__pycitems)==0: 275s __pydummy = ciffile['_model_site.label'] 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('After category creation, names in cat ->' + repr(__pycitems)) 275s 275s __loop_range2 = range(len(ciffile[__pycitems[0]])) 275s for __pi2 in __loop_range2: 275s if ciffile["_model_site.symop"][__pi2]!='1_555': 275s continue 275s 275s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 275s 275s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 275s 275s label = ciffile["_model_site.label"][__pi2] 275s 275s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 275s print('names in cat = %s' % repr(__pyallitems)) 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('names in cat -> %s' % repr(__pycitems)) 275s if len(__pycitems)==0: 275s __pydummy = ciffile['_space_group_symop.id'] 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('After category creation, names in cat ->' + repr(__pycitems)) 275s 275s __loop_range3 = range(len(ciffile[__pycitems[0]])) 275s for ns in __loop_range3: 275s 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]) 275s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 275s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 275s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 275s tran = list( StarList([i,j,k])) 275s bxyz = drel_runtime.drel_add(axyz,tran) 275s 275s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 275s 275s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 275s 275s if dradc: 275s continue 275s 275s 275s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 275s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 275s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 275s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 275s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 275s 275s 275s 275s 275s 275s 275s 275s 275s 275s 275s 275s 275s Target id: _atom_sites_cartn_transform.mat_13 275s Target id: _atom_type.number_in_cell 275s Found explicit loop category alias: t for atom_type 275s Target id: _model_site.adp_eigen_system 275s Target id: _atom_site_aniso.matrix_u 275s Found explicit loop category alias: a for atom_site_aniso 275s Target id: _space_group_symop.seitz_matrix 275s Target id: _cell.reciprocal_metric_tensor 275s Found explicit loop category alias: c for cell 275s Target id: _model_site.adp_matrix_beta 275s Found explicit loop category alias: m for model_site 275s Set sub_subject to atom_site 275s Set sub_subject to space_group_symop 275s Target id: _cell.vector_a 275s Target id: _cell_measurement_refln.hkl 275s Found explicit loop category alias: c for cell_measurement_refln 275s Target id: _atom_type_scat.dispersion 275s Found explicit loop category alias: s for atom_type_scat 275s Target id: _diffrn_reflns.limit_max 275s Found explicit loop category alias: t for diffrn_reflns 275s Target id: _atom_type_scat.cromer_mann_coeffs 275s Found explicit loop category alias: t for atom_type_scat 275s Target id: _atom_sites_cartn_transform.mat_31 275s Target id: _geom_angle.value 275s Found explicit loop category alias: a for geom_angle 275s Found category used as item tag: subscribing 275s Set sub_subject to atom_site 275s Target id: _atom_sites_cartn_transform.mat_32 275s Target id: _refine_ls.f_calc_precision 275s Target id: _refln.form_factor_table 275s Found explicit loop category alias: r for refln 275s Target id: _cell.reciprocal_angle_gamma 275s Found explicit loop category alias: c for cell 275s Target id: _refine_ls.r_factor_all 275s Target id: _model_site.type_symbol 275s Target id: _model_site.cartn_xyz 275s Found explicit loop category alias: m for model_site 275s Target id: _atom_site_aniso.type_symbol 275s Target id: _geom_contact.distance 275s Found explicit loop category alias: c for geom_contact 275s Found category used as item tag: subscribing 275s Set sub_subject to atom_site 275s Target id: _model_site.fract_xyz 275s Found explicit loop category alias: m for model_site 275s Found category used as item tag: subscribing 275s Set sub_subject to atom_site 275s Target id: geom_angle 275s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 275s dmin = ciffile['_geom.bond_distance_min'] 275s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 275s print('names in cat = %s' % repr(__pyallitems)) 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('names in cat -> %s' % repr(__pycitems)) 275s if len(__pycitems)==0: 275s __pydummy = ciffile['_model_site.label'] 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('After category creation, names in cat ->' + repr(__pycitems)) 275s 275s __loop_range1 = range(len(ciffile[__pycitems[0]])) 275s for i in __loop_range1: 275s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 275s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 275s print('names in cat = %s' % repr(__pyallitems)) 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('names in cat -> %s' % repr(__pycitems)) 275s if len(__pycitems)==0: 275s __pydummy = ciffile['_model_site.label'] 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('After category creation, names in cat ->' + repr(__pycitems)) 275s 275s __loop_range2 = range(len(ciffile[__pycitems[0]])) 275s for j in __loop_range2: 275s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 275s continue 275s 275s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 275s 275s d1 = numpy.linalg.norm( v1) 275s 275s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 275s continue 275s 275s 275s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 275s 275s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 275s print('names in cat = %s' % repr(__pyallitems)) 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('names in cat -> %s' % repr(__pycitems)) 275s if len(__pycitems)==0: 275s __pydummy = ciffile['_model_site.label'] 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('After category creation, names in cat ->' + repr(__pycitems)) 275s 275s __loop_range3 = range(len(ciffile[__pycitems[0]])) 275s __loop_range3 = [a for a in __loop_range3 if a > j] 275s for k in __loop_range3: 275s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 275s continue 275s 275s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 275s 275s d2 = numpy.linalg.norm( v2) 275s 275s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 275s continue 275s 275s 275s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 275s 275s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 275s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 275s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 275s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 275s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 275s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 275s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 275s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 275s 275s 275s 275s 275s 275s 275s 275s 275s Target id: _exptl_crystal.density_diffrn 275s Target id: _geom_bond.distance 275s Found explicit loop category alias: b for geom_bond 275s Found category used as item tag: subscribing 275s Set sub_subject to atom_site 275s Target id: _atom_site.type_symbol 275s Target id: _space_group_symop.t 275s Target id: _atom_type_scat.dispersion_imag 275s Found explicit loop category alias: q for atom_type_scat 275s Target id: _cell.reciprocal_orthogonal_matrix 275s Target id: atom_type 275s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 275s typelist = list() 275s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 275s print('names in cat = %s' % repr(__pyallitems)) 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('names in cat -> %s' % repr(__pycitems)) 275s if len(__pycitems)==0: 275s __pydummy = ciffile['_atom_site.label'] 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('After category creation, names in cat ->' + repr(__pycitems)) 275s 275s __loop_range1 = range(len(ciffile[__pycitems[0]])) 275s for __pi1 in __loop_range1: 275s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 275s if type not in typelist: 275s typelist = drel_runtime.aug_append(typelist,type) 275s 275s 275s 275s for type in copy(typelist): 275s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 275s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 275s 275s 275s 275s Target id: _atom_sites_cartn_transform.mat_11 275s Target id: _geom_hbond.distance_dh 275s Found explicit loop category alias: g for geom_hbond 275s Found category used as item tag: subscribing 275s Set sub_subject to atom_site 275s Found category used as item tag: subscribing 275s Set sub_subject to atom_site 275s Target id: _atom_site_aniso.matrix_b 275s Found explicit loop category alias: a for atom_site_aniso 275s Target id: _space_group.multiplicity 275s Target id: _atom_sites_cartn_transform.mat_22 275s Target id: _cell.reciprocal_angle_alpha 275s Found explicit loop category alias: c for cell 275s Target id: _refln.d_spacing 275s 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 }"] 275s 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 }'] 275s 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 }"] 275s 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 }'] 275s 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 }"] 275s 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 }'] 275s 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 }"] 275s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 275s def AtomType (s,ciffile): 275s m = len( s) 275s n = 1 275s 275s if m>1 and s[1] not in '0123456789': 275s n = 2 275s 275s 275s if m>2 and s[2] in '+-': 275s n = 3 275s 275s 275s if m>3 and s[3] in '+-': 275s n = 4 275s 275s 275s AtomType = s[0:n] 275s 275s 275s return AtomType 275s 275s Set sub_subject to space_group_symop 275s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 275s def SymEquiv (c,x,ciffile): 275s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 275s 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)) 275s 275s 275s return SymEquiv 275s 275s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 275s def Symop (n,t,ciffile): 275s d = drel_runtime.drel_add(t,5) 275s 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])) 275s 275s 275s return Symop 275s 275s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 275s def Closest (v,w,ciffile): 275s d = numpy.subtract(v,w) 275s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 275s 275s Closest = list( [drel_runtime.drel_add(v,t),t]) 275s 275s 275s return Closest 275s 275s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 275s def SymLat (s,ciffile): 275s if s[0]==' ': 275s v = StarList([5,5,5]) 275s 275s else: 275s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 275s 275s SymLat = numpy.subtract(v,5) 275s 275s 275s return SymLat 275s 275s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 275s def SeitzFromJones (j,ciffile): 275s joneschrs = "123456xyz/,+- " 275s 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') 275s 275s axis = 0 275s 275s sign = 1 275s 275s inum = 0 275s 275s for i in range(0,numpy.subtract(len( j),1)+1,1): 275s c = j[i] 275s if c not in joneschrs: 275s print( 'illegal char in symmetry xyz') 275s 275s 275s if c==' ': 275s continue 275s 275s 275s if c==',': 275s axis = drel_runtime.aug_add(axis,1) 275s inum = 0 275s 275s sign = 1 275s 275s 275s elif c=='+': 275s sign = drel_runtime.drel_dot(+1,1) 275s 275s elif c=='-': 275s sign = drel_runtime.drel_dot(-1,1) 275s 275s elif c=='x': 275s s[axis,0] = sign 275s 275s elif c=='y': 275s s[axis,1] = sign 275s 275s elif c=='z': 275s s[axis,2] = sign 275s 275s else: 275s if inum==0: 275s m = int( c) 275s 275s if inum==1 and c!='/': 275s print( 'illegal num in symmetry xyz') 275s 275s 275s if inum==2: 275s n = int( c) 275s if n==5: 275s print( 'illegal translation in symmetry xyz') 275s 275s 275s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 275s 275s sign = 1 275s 275s 275s 275s inum = drel_runtime.aug_add(inum,1) 275s 275s 275s 275s 275s 275s SeitzFromJones = s 275s 275s 275s return SeitzFromJones 275s 275s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 275s def SymKey (s,ciffile): 275s if s=='.': 275s n = 1 275s 275s else: 275s n = int( s[0]) 275s 275s SymKey = n 275s 275s 275s return SymKey 275s 275s demo_dic0.1.1 is a DDLm dictionary 275s Import mode All applied to following frames 275s [] 275s Loopable cats:['diffrn_scan_simple', 'simple_data_axis', 'diffrn_scan_frame', 'diffrn_radiation', 'array_structure_list', 'simple_array_axis', 'diffrn_data_frame', 'diffrn_refln', 'goniometer_axis', 'diffrn_scan_frame_monitor', 'array_data', 'diffrn_detector_monolithic_element', 'array_element_size', 'array_structure', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'diffrn_detector_element', 'detector_axis', 'scan_array_data', 'array_structure_list_section', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'array_structure_list_axis', 'diffrn_detector', 'diffrn_scan', 'diffrn_measurement', 'axis', 'full_frame', 'diffrn_scan_axis', 'array_intensities', 'diffrn_detector_monolithic', 'diffrn_radiation_wavelength'] 275s Expansion list:{} 275s Expansion cat/obj values: {} 275s Keys for categories{'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'goniometer_axis': [['_goniometer_axis.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_data': [['_array_data.binary_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'detector_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.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_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'axis': [['_axis.id', '_axis.equipment']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 275s Doing full dictionary initialisation 275s Target id: _axis.vector[1] 275s Target id: _axis.offset 275s Target id: _array_structure_list.id 275s Target id: simple_data_axis 275s Set sub_subject to diffrn_scan 275s Set sub_subject to full_frame 275s Set sub_subject to diffrn_scan_simple 275s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 275s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 275s print('names in cat = %s' % repr(__pyallitems)) 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('names in cat -> %s' % repr(__pycitems)) 275s if len(__pycitems)==0: 275s __pydummy = ciffile['_scan_array_data.scan_id'] 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('After category creation, names in cat ->' + repr(__pycitems)) 275s 275s __loop_range1 = range(len(ciffile[__pycitems[0]])) 275s for __pi1 in __loop_range1: 275s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 275s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 275s 275s frame_key = StarList([scan_id,one_frame_id]) 275s 275s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 275s 275s maxprec = 0 275s 275s __pyallitems = {'_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.array_id', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.direction'} 275s print('names in cat = %s' % repr(__pyallitems)) 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('names in cat -> %s' % repr(__pycitems)) 275s if len(__pycitems)==0: 275s __pydummy = ciffile['_array_structure_list.array_id'] 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('After category creation, names in cat ->' + repr(__pycitems)) 275s 275s __loop_range2 = range(len(ciffile[__pycitems[0]])) 275s for __pi2 in __loop_range2: 275s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 275s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 275s precedence = ciffile["_array_structure_list.precedence"][__pi2] 275s 275s maxprec = max( StarList([maxprec,precedence])) 275s 275s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 275s print('names in cat = %s' % repr(__pyallitems)) 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('names in cat -> %s' % repr(__pycitems)) 275s if len(__pycitems)==0: 275s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('After category creation, names in cat ->' + repr(__pycitems)) 275s 275s __loop_range3 = range(len(ciffile[__pycitems[0]])) 275s for __pi3 in __loop_range3: 275s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 275s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 275s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 275s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 275s 275s 275s 275s 275s 275s 275s 275s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 275s __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')]}) 275s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 275s 275s 275s 275s 275s Target id: _diffrn_scan.frame_id_start 275s Found explicit loop category alias: ds for diffrn_scan 275s Target id: _axis.vector[3] 275s Target id: _diffrn_detector.number_of_elements 275s Found explicit loop category alias: dd for diffrn_detector 275s Target id: diffrn_scan_frame 275s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 275s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 275s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 275s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 275s 275s 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: simple_array_axis 275s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 275s seen_sets = list() 275s seen_axes = list() 275s coupled_sets = list() 275s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 275s print('names in cat = %s' % repr(__pyallitems)) 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('names in cat -> %s' % repr(__pycitems)) 275s if len(__pycitems)==0: 275s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('After category creation, names in cat ->' + repr(__pycitems)) 275s 275s __loop_range1 = range(len(ciffile[__pycitems[0]])) 275s for __pi1 in __loop_range1: 275s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 275s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 275s 275s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 275s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 275s 275s else: 275s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 275s 275s 275s 275s coupled_axes = list() 275s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 275s print('names in cat = %s' % repr(__pyallitems)) 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('names in cat -> %s' % repr(__pycitems)) 275s if len(__pycitems)==0: 275s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('After category creation, names in cat ->' + repr(__pycitems)) 275s 275s __loop_range2 = range(len(ciffile[__pycitems[0]])) 275s for __pi2 in __loop_range2: 275s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 275s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 275s 275s 275s __pyallitems = {'_axis.depends_on', '_axis.key', '_axis.type', '_axis.vector[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset', '_axis.offset[3]', '_axis.rotation', '_axis.system', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector', '_axis.id', '_axis.offset[2]', '_axis.rotation_axis', '_axis.equipment_component', '_axis.equipment', '_axis.offset_convention2'} 275s print('names in cat = %s' % repr(__pyallitems)) 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('names in cat -> %s' % repr(__pycitems)) 275s if len(__pycitems)==0: 275s __pydummy = ciffile['_axis.id'] 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('After category creation, names in cat ->' + repr(__pycitems)) 275s 275s __loop_range2 = range(len(ciffile[__pycitems[0]])) 275s for __pi2 in __loop_range2: 275s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 275s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 275s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 275s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 275s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 275s 275s 275s 275s 275s Target id: _axis.vector_convention2 275s Target id: _full_frame.id 275s Target id: _diffrn_scan_frame.key 275s Target id: _diffrn_detector_monolithic_element.key 275s Target id: array_data 275s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 275s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id'} 275s print('names in cat = %s' % repr(__pyallitems)) 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('names in cat -> %s' % repr(__pycitems)) 275s if len(__pycitems)==0: 275s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('After category creation, names in cat ->' + repr(__pycitems)) 275s 275s __loop_range2 = range(len(ciffile[__pycitems[0]])) 275s for __pi2 in __loop_range2: 275s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 275s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 275s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 275s 275s 275s 275s 275s Target id: _simple_array_axis.vector_convention2 275s Found explicit loop category alias: saa for simple_array_axis 275s Target id: _diffrn_scan.number_of_scanned_axes 275s Found explicit loop category alias: ds for diffrn_scan 275s Target id: _diffrn_scan_axis.key 275s Target id: diffrn_scan_simple_frames 275s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 275s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 275s print('names in cat = %s' % repr(__pyallitems)) 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('names in cat -> %s' % repr(__pycitems)) 275s if len(__pycitems)==0: 275s __pydummy = ciffile['_scan_array_data.scan_id'] 275s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 275s print('After category creation, names in cat ->' + repr(__pycitems)) 275s 275s __loop_range1 = range(len(ciffile[__pycitems[0]])) 275s for __pi1 in __loop_range1: 275s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 275s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 275s __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)]]}) 275s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 275s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 275s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 275s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 275s __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))])]}) 275s 275s 275s 276s 276s Target id: _axis.vector[2] 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.axis_id', '_diffrn_scan_simple.scan_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: _diffrn_data_frame.detector_element_key 276s Target id: _diffrn_data_frame.key 276s Found explicit loop category alias: ddf for diffrn_data_frame 276s Target id: _diffrn_scan_simple_frames.id 276s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 276s Target id: _simple_array_axis.offset_convention2 276s Found explicit loop category alias: saa for simple_array_axis 276s Target id: _axis.vector 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.key 276s Target id: _full_frame.scan_id 276s Target id: _array_structure_list_axis.id 276s Target id: _diffrn_scan.number_of_detectors 276s Target id: _diffrn_detector_element.key 276s Target id: _axis.offset_convention2 276s All recursive calls will set allow_defaults to False 276s Recursion watch: call stack: ['_full_frame.id'] 276s Aliases for _full_frame.id: [] 276s **Now constructing category full_frame using DDLm attributes** 276s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 276s Aliases for _diffrn_data_frame.detector_element_key: [] 276s Executing function for _diffrn_data_frame.detector_element_key: 276s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 276s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 276s Function passed variables 'element1' 'adscq210-sn457' 276s Function passed variables 'element1' 'adscq210-sn457' 276s Function passed variables 'element1' 'adscq210-sn457' 276s Function passed variables 'element1' 'adscq210-sn457' 276s Function passed variables 'element1' 'adscq210-sn457' 276s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.detector_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id'] 276s _diffrn_data_frame.detector_id: is_value False provide_value False value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 276s _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']] 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: ['_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']} 276s 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']] 276s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 276s Aliases for _diffrn_detector_monolithic_element.key: [] 276s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 276s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 276s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 276s Aliases for _diffrn_detector_monolithic.id: [] 276s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 276s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 276s Aliases for _diffrn_detector.number_of_elements: [] 276s Executing function for _diffrn_detector.number_of_elements: 276s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 276s Function passed variables 'adscq210-sn457' 276s names in cat = {'_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_slow'} 276s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 276s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 276s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 276s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes', '_diffrn_detector.type', '_diffrn_detector.layer_thickness'] 276s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 276s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 276s Turning [1] into string 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: ['_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']} 276s Set _diffrn_detector.number_of_elements to derived value [1] 276s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 276s Source dataname set: {'number_of_elements', 'make', 'layer_thickness', 'number_of_axes', 'id', 'diffrn_id', 'description', 'gain_setting'} 276s Target dataname set: {'id'} 276s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 276s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 276s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 276s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 276s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 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: ['_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']} 276s Fixing item order for ['_diffrn_detector_monolithic.id'] 276s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 276s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 276s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 276s Aliases for _diffrn_detector_element.key: [] 276s Executing function for _diffrn_detector_element.key: 276s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 276s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 276s Function passed variables 'element1' 'adscq210-sn457' 276s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 276s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 276s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 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: ['_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']} 276s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 276s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 276s Source dataname set: {'reference_center_fast', 'reference_center_units', 'reference_center_slow', 'key', 'detector_id', 'id'} 276s Target dataname set: {'id', 'key', 'detector_id'} 276s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 276s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 276s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 276s Source dataname set: {'id'} 276s Target dataname set: {'id', 'key', 'detector_id'} 276s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 276s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 276s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 276s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 276s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 276s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 276s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 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: ['_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']} 276s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 276s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 276s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 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: ['_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']} 276s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 276s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 276s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 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: ['_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']} 276s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 276s **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']} 276s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 276s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key'] 276s Aliases for _diffrn_data_frame.key: [] 276s Executing function for _diffrn_data_frame.key: 276s _diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 276s _diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 276s Function passed variables 'scan1' 'frame1' 276s Function passed variables 'scan1' 'frame2' 276s Function passed variables 'scan1' 'frame3' 276s Function passed variables 'scan1' 'frame4' 276s Function passed variables 'scan1' 'frame5' 276s Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.detector_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id'] 276s _diffrn_data_frame.detector_id: is_value False provide_value False value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 276s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 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: ['_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']} 276s Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 276s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 276s Source dataname set: {'center_fast', 'binary_id', 'detector_element_key', 'scan_id', 'detector_element_id', 'key', 'detector_id', 'array_section_id', 'id', 'array_id', 'center_slow', 'details', 'center_units'} 276s Target dataname set: {'binary_id', 'detector_element_key', 'scan_id', 'detector_element_id', 'frame_id', 'id', 'array_id'} 276s Projecting through following datanames from diffrn_data_frame to full_frame{'binary_id', 'scan_id', 'detector_element_id', 'array_id'} 276s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 276s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 276s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 276s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 276s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 276s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 276s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 276s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 276s Source dataname set: {'id', 'key', 'detector_id'} 276s Target dataname set: {'binary_id', 'detector_element_key', 'scan_id', 'detector_element_id', 'frame_id', 'id', 'array_id'} 276s Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset() 276s Adding _full_frame.id, found pre-existing names: [] 276s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 276s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 276s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 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: ['_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']}. 276s Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id'] 276s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 276s _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']] 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: ['_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']} 276s Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.id', '_full_frame.detector_element_key'] 276s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 276s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 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: ['_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']} 276s Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.binary_id'] 276s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 276s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 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: ['_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']} 277s Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.binary_id', '_full_frame.scan_id'] 277s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 277s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 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: ['_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.detector_element_id']} 277s Adding _full_frame.array_id, found pre-existing names: ['_full_frame.detector_element_id', '_full_frame.id', '_full_frame.detector_element_key', '_full_frame.binary_id', '_full_frame.scan_id'] 277s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 277s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 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: ['_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.detector_element_id', '_full_frame.array_id']} 277s Fixing item order for ['_full_frame.id'] 277s **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.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_full_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']} 277s Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 277s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 277s Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 277s CIF_CORE3.0.06 is a DDLm dictionary 277s Import mode All applied to following frames 277s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 277s TEMPL_ATTR1.4.08 is a DDLm dictionary 277s Import mode All applied to following frames 277s [] 277s Loopable cats:[] 277s Expansion list:{} 277s Expansion cat/obj values: {} 277s Keys for categories{} 277s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 277s COM_VAL1.4.05 is a DDLm dictionary 277s Import mode All applied to following frames 277s [] 277s Loopable cats:[] 277s Expansion list:{} 277s Expansion cat/obj values: {} 277s Keys for categories{} 277s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 277s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 277s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 278s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 278s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 278s Doing full dictionary initialisation 278s Target id: _exptl_crystal.colour 278s Target id: _atom_sites_cartn_transform.vector 278s Target id: _refln.f_squared_meas_su 278s Target id: _cell.convert_uiso_to_uij 278s Found explicit loop category alias: c for cell 278s Target id: _refln.b_calc 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.tensor_beta 278s Found explicit loop category alias: a for atom_site 278s Target id: _atom_type_scat.dispersion_real 278s Found explicit loop category alias: q for atom_type_scat 278s Target id: _cell.reciprocal_angle_beta 278s Found explicit loop category alias: c for cell 278s Target id: _refln.f_calc 278s Target id: _diffrn_orient_matrix.ubij 278s Found explicit loop category alias: o for diffrn_orient_matrix 278s Target id: _display_colour.rgb 278s Found explicit loop category alias: c for display_colour 278s Target id: _atom_sites_fract_transform.matrix 278s Found explicit loop category alias: a for atom_sites_fract_transform 278s Target id: _reflns_shell.d_res_limits 278s Found explicit loop category alias: s for reflns_shell 278s Target id: _atom_sites_cartn_transform.mat_33 278s Target id: _cell.reciprocal_length_a 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: _exptl_crystal.f_000 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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: _space_group_symop.id 278s Target id: _refln.f_meas_su 278s Target id: _reflns.limit_max 278s Found explicit loop category alias: t for reflns 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: _refln.phase_calc 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.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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", '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: _space_group.crystal_system 278s Target id: _reflns.limit_min 278s Found explicit loop category alias: t for reflns 278s Target id: _space_group_symop.rt 278s Target id: _refine_diff.density_min 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: _refine_diff.density_max 278s Target id: _atom_type.radius_contact 278s Target id: _diffrn_refln.hkl 278s Found explicit loop category alias: a for diffrn_refln 278s Target id: _cell.reciprocal_length_b 278s Target id: _cell.reciprocal_length_c 278s Target id: _diffrn_reflns.limit_min 278s Found explicit loop category alias: t for diffrn_reflns 278s Target id: _cell.orthogonal_matrix 278s Found explicit loop category alias: c for cell 278s Target id: _refln.hkl 278s Found explicit loop category alias: r for refln 278s Target id: _space_group_symop.r 278s Target id: _atom_type.key 278s Target id: _refln.a_calc 278s Target id: _refln.b_meas 278s Target id: _cell.volume 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: _cell.reciprocal_vector_c 278s Found explicit loop category alias: c for cell 278s Target id: _diffrn_orient_refln.hkl 278s Found explicit loop category alias: a for diffrn_orient_refln 278s Target id: _cell.convert_uij_to_betaij 278s Found explicit loop category alias: c for cell 278s Target id: _refln.f_squared_calc 278s Target id: _atom_sites_cartn_transform.mat_12 278s Target id: _refln.f_squared_meas 278s Target id: _cell.reciprocal_vector_a 278s Found explicit loop category alias: c for cell 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: _cell.atomic_mass 278s Target id: _atom_sites_cartn_transform.mat_21 278s Target id: _atom_sites_cartn_transform.matrix 278s Target id: _atom_site.cartn_xyz 278s Found explicit loop category alias: a for atom_site 278s Target id: _refln.f_complex 278s Found explicit loop category alias: r for refln 278s Found category used as item tag: subscribing 278s Set sub_subject to atom_type_scat 278s Target id: _refln.f_meas 278s Target id: _cell.vector_b 278s Target id: _atom_sites_fract_transform.vector 278s Found explicit loop category alias: t for atom_sites_fract_transform 278s Target id: _refln.intensity_calc 278s Target id: _cell.reciprocal_vector_b 278s Found explicit loop category alias: c for cell 278s Target id: _refln.sin_theta_over_lambda 278s Found explicit loop category alias: r for refln 278s Target id: _exptl_crystal_face.hkl 278s Found explicit loop category alias: f for exptl_crystal_face 278s Target id: _refln.a_meas 278s Target id: _diffrn_standard_refln.hkl 278s Found explicit loop category alias: d for diffrn_standard_refln 278s Target id: _cell.vector_c 278s Target id: _cell.metric_tensor 278s Found explicit loop category alias: c for cell 278s Target id: geom_contact 278s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 278s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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 __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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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: _atom_sites_cartn_transform.mat_13 278s Target id: _atom_type.number_in_cell 278s Found explicit loop category alias: t for atom_type 278s Target id: _model_site.adp_eigen_system 278s Target id: _atom_site_aniso.matrix_u 278s Found explicit loop category alias: a for atom_site_aniso 278s Target id: _space_group_symop.seitz_matrix 278s Target id: _cell.reciprocal_metric_tensor 278s Found explicit loop category alias: c for cell 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: _cell.vector_a 278s Target id: _cell_measurement_refln.hkl 278s Found explicit loop category alias: c for cell_measurement_refln 278s Target id: _atom_type_scat.dispersion 278s Found explicit loop category alias: s for atom_type_scat 278s Target id: _diffrn_reflns.limit_max 278s Found explicit loop category alias: t for diffrn_reflns 278s Target id: _atom_type_scat.cromer_mann_coeffs 278s Found explicit loop category alias: t for atom_type_scat 278s Target id: _atom_sites_cartn_transform.mat_31 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 Target id: _atom_sites_cartn_transform.mat_32 278s Target id: _refine_ls.f_calc_precision 278s Target id: _refln.form_factor_table 278s Found explicit loop category alias: r for refln 278s Target id: _cell.reciprocal_angle_gamma 278s Found explicit loop category alias: c for cell 278s Target id: _refine_ls.r_factor_all 278s Target id: _model_site.type_symbol 278s Target id: _model_site.cartn_xyz 278s Found explicit loop category alias: m for model_site 278s Target id: _atom_site_aniso.type_symbol 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: _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: 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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: _exptl_crystal.density_diffrn 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_site.type_symbol 278s Target id: _space_group_symop.t 278s Target id: _atom_type_scat.dispersion_imag 278s Found explicit loop category alias: q for atom_type_scat 278s Target id: _cell.reciprocal_orthogonal_matrix 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.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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 279s . 279s Target id: _atom_sites_cartn_transform.mat_11 279s Target id: _geom_hbond.distance_dh 279s Found explicit loop category alias: g for geom_hbond 279s Found category used as item tag: subscribing 279s Set sub_subject to atom_site 279s Found category used as item tag: subscribing 279s Set sub_subject to atom_site 279s Target id: _atom_site_aniso.matrix_b 279s Found explicit loop category alias: a for atom_site_aniso 279s Target id: _space_group.multiplicity 279s Target id: _atom_sites_cartn_transform.mat_22 279s Target id: _cell.reciprocal_angle_alpha 279s Found explicit loop category alias: c for cell 279s Target id: _refln.d_spacing 279s 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 }"] 279s 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 }'] 279s 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 }"] 279s 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 }'] 279s 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 }"] 279s 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 }'] 279s 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 }"] 279s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 279s def AtomType (s,ciffile): 279s m = len( s) 279s n = 1 279s 279s if m>1 and s[1] not in '0123456789': 279s n = 2 279s 279s 279s if m>2 and s[2] in '+-': 279s n = 3 279s 279s 279s if m>3 and s[3] in '+-': 279s n = 4 279s 279s 279s AtomType = s[0:n] 279s 279s 279s return AtomType 279s 279s Set sub_subject to space_group_symop 279s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 279s def SymEquiv (c,x,ciffile): 279s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 279s 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)) 279s 279s 279s return SymEquiv 279s 279s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 279s def Symop (n,t,ciffile): 279s d = drel_runtime.drel_add(t,5) 279s 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])) 279s 279s 279s return Symop 279s 279s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 279s def Closest (v,w,ciffile): 279s d = numpy.subtract(v,w) 279s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 279s 279s Closest = list( [drel_runtime.drel_add(v,t),t]) 279s 279s 279s return Closest 279s 279s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 279s def SymLat (s,ciffile): 279s if s[0]==' ': 279s v = StarList([5,5,5]) 279s 279s else: 279s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 279s 279s SymLat = numpy.subtract(v,5) 279s 279s 279s return SymLat 279s 279s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 279s def SeitzFromJones (j,ciffile): 279s joneschrs = "123456xyz/,+- " 279s 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') 279s 279s axis = 0 279s 279s sign = 1 279s 279s inum = 0 279s 279s for i in range(0,numpy.subtract(len( j),1)+1,1): 279s c = j[i] 279s if c not in joneschrs: 279s print( 'illegal char in symmetry xyz') 279s 279s 279s if c==' ': 279s continue 279s 279s 279s if c==',': 279s axis = drel_runtime.aug_add(axis,1) 279s inum = 0 279s 279s sign = 1 279s 279s 279s elif c=='+': 279s sign = drel_runtime.drel_dot(+1,1) 279s 279s elif c=='-': 279s sign = drel_runtime.drel_dot(-1,1) 279s 279s elif c=='x': 279s s[axis,0] = sign 279s 279s elif c=='y': 279s s[axis,1] = sign 279s 279s elif c=='z': 279s s[axis,2] = sign 279s 279s else: 279s if inum==0: 279s m = int( c) 279s 279s if inum==1 and c!='/': 279s print( 'illegal num in symmetry xyz') 279s 279s 279s if inum==2: 279s n = int( c) 279s if n==5: 279s print( 'illegal translation in symmetry xyz') 279s 279s 279s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 279s 279s sign = 1 279s 279s 279s 279s inum = drel_runtime.aug_add(inum,1) 279s 279s 279s 279s 279s 279s SeitzFromJones = s 279s 279s 279s return SeitzFromJones 279s 279s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 279s def SymKey (s,ciffile): 279s if s=='.': 279s n = 1 279s 279s else: 279s n = int( s[0]) 279s 279s SymKey = n 279s 279s 279s return SymKey 279s 279s CIF_CORE3.0.06 is a DDLm dictionary 279s Import mode All applied to following frames 280s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 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.fv8kr8/build.fXb/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.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 280s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 280s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 280s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 280s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 280s Doing full dictionary initialisation 280s Target id: _exptl_crystal.colour 280s Target id: _atom_sites_cartn_transform.vector 280s Target id: _refln.f_squared_meas_su 280s Target id: _cell.convert_uiso_to_uij 280s Found explicit loop category alias: c for cell 280s Target id: _refln.b_calc 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.tensor_beta 280s Found explicit loop category alias: a for atom_site 280s Target id: _atom_type_scat.dispersion_real 280s Found explicit loop category alias: q for atom_type_scat 280s Target id: _cell.reciprocal_angle_beta 280s Found explicit loop category alias: c for cell 280s Target id: _refln.f_calc 280s Target id: _diffrn_orient_matrix.ubij 280s Found explicit loop category alias: o for diffrn_orient_matrix 280s Target id: _display_colour.rgb 280s Found explicit loop category alias: c for display_colour 280s Target id: _atom_sites_fract_transform.matrix 280s Found explicit loop category alias: a for atom_sites_fract_transform 280s Target id: _reflns_shell.d_res_limits 280s Found explicit loop category alias: s for reflns_shell 280s Target id: _atom_sites_cartn_transform.mat_33 280s Target id: _cell.reciprocal_length_a 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: _exptl_crystal.f_000 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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: _space_group_symop.id 280s Target id: _refln.f_meas_su 280s Target id: _reflns.limit_max 280s Found explicit loop category alias: t for reflns 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: _refln.phase_calc 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.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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", '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: _space_group.crystal_system 280s Target id: _reflns.limit_min 280s Found explicit loop category alias: t for reflns 280s Target id: _space_group_symop.rt 280s Target id: _refine_diff.density_min 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: _refine_diff.density_max 280s Target id: _atom_type.radius_contact 280s Target id: _diffrn_refln.hkl 280s Found explicit loop category alias: a for diffrn_refln 280s Target id: _cell.reciprocal_length_b 280s Target id: _cell.reciprocal_length_c 280s Target id: _diffrn_reflns.limit_min 280s Found explicit loop category alias: t for diffrn_reflns 280s Target id: _cell.orthogonal_matrix 280s Found explicit loop category alias: c for cell 280s Target id: _refln.hkl 280s Found explicit loop category alias: r for refln 280s Target id: _space_group_symop.r 280s Target id: _atom_type.key 280s Target id: _refln.a_calc 280s Target id: _refln.b_meas 280s Target id: _cell.volume 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: _cell.reciprocal_vector_c 280s Found explicit loop category alias: c for cell 280s Target id: _diffrn_orient_refln.hkl 280s Found explicit loop category alias: a for diffrn_orient_refln 280s Target id: _cell.convert_uij_to_betaij 280s Found explicit loop category alias: c for cell 280s Target id: _refln.f_squared_calc 280s Target id: _atom_sites_cartn_transform.mat_12 280s Target id: _refln.f_squared_meas 280s Target id: _cell.reciprocal_vector_a 280s Found explicit loop category alias: c for cell 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: _cell.atomic_mass 280s Target id: _atom_sites_cartn_transform.mat_21 280s Target id: _atom_sites_cartn_transform.matrix 280s Target id: _atom_site.cartn_xyz 280s Found explicit loop category alias: a for atom_site 280s Target id: _refln.f_complex 280s Found explicit loop category alias: r for refln 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_type_scat 280s Target id: _refln.f_meas 280s Target id: _cell.vector_b 280s Target id: _atom_sites_fract_transform.vector 280s Found explicit loop category alias: t for atom_sites_fract_transform 280s Target id: _refln.intensity_calc 280s Target id: _cell.reciprocal_vector_b 280s Found explicit loop category alias: c for cell 280s Target id: _refln.sin_theta_over_lambda 280s Found explicit loop category alias: r for refln 280s Target id: _exptl_crystal_face.hkl 280s Found explicit loop category alias: f for exptl_crystal_face 280s Target id: _refln.a_meas 280s Target id: _diffrn_standard_refln.hkl 280s Found explicit loop category alias: d for diffrn_standard_refln 280s Target id: _cell.vector_c 280s Target id: _cell.metric_tensor 280s Found explicit loop category alias: c for cell 280s Target id: geom_contact 280s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 280s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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 __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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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: _atom_sites_cartn_transform.mat_13 280s Target id: _atom_type.number_in_cell 280s Found explicit loop category alias: t for atom_type 280s Target id: _model_site.adp_eigen_system 280s Target id: _atom_site_aniso.matrix_u 280s Found explicit loop category alias: a for atom_site_aniso 280s Target id: _space_group_symop.seitz_matrix 280s Target id: _cell.reciprocal_metric_tensor 280s Found explicit loop category alias: c for cell 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: _cell.vector_a 280s Target id: _cell_measurement_refln.hkl 280s Found explicit loop category alias: c for cell_measurement_refln 280s Target id: _atom_type_scat.dispersion 280s Found explicit loop category alias: s for atom_type_scat 280s Target id: _diffrn_reflns.limit_max 280s Found explicit loop category alias: t for diffrn_reflns 280s Target id: _atom_type_scat.cromer_mann_coeffs 280s Found explicit loop category alias: t for atom_type_scat 280s Target id: _atom_sites_cartn_transform.mat_31 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 Target id: _atom_sites_cartn_transform.mat_32 280s Target id: _refine_ls.f_calc_precision 280s Target id: _refln.form_factor_table 280s Found explicit loop category alias: r for refln 280s Target id: _cell.reciprocal_angle_gamma 280s Found explicit loop category alias: c for cell 280s Target id: _refine_ls.r_factor_all 280s Target id: _model_site.type_symbol 280s Target id: _model_site.cartn_xyz 280s Found explicit loop category alias: m for model_site 280s Target id: _atom_site_aniso.type_symbol 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: _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: 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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: _exptl_crystal.density_diffrn 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_site.type_symbol 280s Target id: _space_group_symop.t 280s Target id: _atom_type_scat.dispersion_imag 280s Found explicit loop category alias: q for atom_type_scat 280s Target id: _cell.reciprocal_orthogonal_matrix 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.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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 282s . 282s Target id: _atom_sites_cartn_transform.mat_11 282s Target id: _geom_hbond.distance_dh 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: _atom_site_aniso.matrix_b 282s Found explicit loop category alias: a for atom_site_aniso 282s Target id: _space_group.multiplicity 282s Target id: _atom_sites_cartn_transform.mat_22 282s Target id: _cell.reciprocal_angle_alpha 282s Found explicit loop category alias: c for cell 282s Target id: _refln.d_spacing 282s 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 }"] 282s 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 }'] 282s 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 }"] 282s 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 }'] 282s 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 }"] 282s 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 }'] 282s 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 }"] 282s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 282s def AtomType (s,ciffile): 282s m = len( s) 282s n = 1 282s 282s if m>1 and s[1] not in '0123456789': 282s n = 2 282s 282s 282s if m>2 and s[2] in '+-': 282s n = 3 282s 282s 282s if m>3 and s[3] in '+-': 282s n = 4 282s 282s 282s AtomType = s[0:n] 282s 282s 282s return AtomType 282s 282s Set sub_subject to space_group_symop 282s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 282s def SymEquiv (c,x,ciffile): 282s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 282s 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)) 282s 282s 282s return SymEquiv 282s 282s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 282s def Symop (n,t,ciffile): 282s d = drel_runtime.drel_add(t,5) 282s 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])) 282s 282s 282s return Symop 282s 282s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 282s def Closest (v,w,ciffile): 282s d = numpy.subtract(v,w) 282s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 282s 282s Closest = list( [drel_runtime.drel_add(v,t),t]) 282s 282s 282s return Closest 282s 282s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 282s def SymLat (s,ciffile): 282s if s[0]==' ': 282s v = StarList([5,5,5]) 282s 282s else: 282s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 282s 282s SymLat = numpy.subtract(v,5) 282s 282s 282s return SymLat 282s 282s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 282s def SeitzFromJones (j,ciffile): 282s joneschrs = "123456xyz/,+- " 282s 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') 282s 282s axis = 0 282s 282s sign = 1 282s 282s inum = 0 282s 282s for i in range(0,numpy.subtract(len( j),1)+1,1): 282s c = j[i] 282s if c not in joneschrs: 282s print( 'illegal char in symmetry xyz') 282s 282s 282s if c==' ': 282s continue 282s 282s 282s if c==',': 282s axis = drel_runtime.aug_add(axis,1) 282s inum = 0 282s 282s sign = 1 282s 282s 282s elif c=='+': 282s sign = drel_runtime.drel_dot(+1,1) 282s 282s elif c=='-': 282s sign = drel_runtime.drel_dot(-1,1) 282s 282s elif c=='x': 282s s[axis,0] = sign 282s 282s elif c=='y': 282s s[axis,1] = sign 282s 282s elif c=='z': 282s s[axis,2] = sign 282s 282s else: 282s if inum==0: 282s m = int( c) 282s 282s if inum==1 and c!='/': 282s print( 'illegal num in symmetry xyz') 282s 282s 282s if inum==2: 282s n = int( c) 282s if n==5: 282s print( 'illegal translation in symmetry xyz') 282s 282s 282s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 282s 282s sign = 1 282s 282s 282s 282s inum = drel_runtime.aug_add(inum,1) 282s 282s 282s 282s 282s 282s SeitzFromJones = s 282s 282s 282s return SeitzFromJones 282s 282s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 282s def SymKey (s,ciffile): 282s if s=='.': 282s n = 1 282s 282s else: 282s n = int( s[0]) 282s 282s SymKey = n 282s 282s 282s return SymKey 282s 282s CIF_CORE3.0.06 is a DDLm dictionary 282s Import mode All applied to following frames 283s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 283s TEMPL_ATTR1.4.08 is a DDLm dictionary 283s Import mode All applied to following frames 283s [] 283s Loopable cats:[] 283s Expansion list:{} 283s Expansion cat/obj values: {} 283s Keys for categories{} 283s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 283s COM_VAL1.4.05 is a DDLm dictionary 283s Import mode All applied to following frames 283s [] 283s Loopable cats:[] 283s Expansion list:{} 283s Expansion cat/obj values: {} 283s Keys for categories{} 283s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 283s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 283s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 283s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 283s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 283s Doing full dictionary initialisation 283s Target id: _exptl_crystal.colour 283s Target id: _atom_sites_cartn_transform.vector 283s Target id: _refln.f_squared_meas_su 283s Target id: _cell.convert_uiso_to_uij 283s Found explicit loop category alias: c for cell 283s Target id: _refln.b_calc 283s Target id: _diffrn_reflns_transf_matrix.tij 283s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 283s Target id: _atom_site.tensor_beta 283s Found explicit loop category alias: a for atom_site 283s Target id: _atom_type_scat.dispersion_real 283s Found explicit loop category alias: q for atom_type_scat 283s Target id: _cell.reciprocal_angle_beta 283s Found explicit loop category alias: c for cell 283s Target id: _refln.f_calc 283s Target id: _diffrn_orient_matrix.ubij 283s Found explicit loop category alias: o for diffrn_orient_matrix 283s Target id: _display_colour.rgb 283s Found explicit loop category alias: c for display_colour 283s Target id: _atom_sites_fract_transform.matrix 283s Found explicit loop category alias: a for atom_sites_fract_transform 283s Target id: _reflns_shell.d_res_limits 283s Found explicit loop category alias: s for reflns_shell 283s Target id: _atom_sites_cartn_transform.mat_33 283s Target id: _cell.reciprocal_length_a 283s Target id: _model_site.radius_contact 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: _exptl_crystal.f_000 283s Target id: geom_bond 283s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 283s dmin = ciffile['_geom.bond_distance_min'] 283s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 283s print('names in cat = %s' % repr(__pyallitems)) 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('names in cat -> %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_model_site.label'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range1 = range(len(ciffile[__pycitems[0]])) 283s for i in __loop_range1: 283s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 283s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 283s print('names in cat = %s' % repr(__pyallitems)) 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('names in cat -> %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_model_site.label'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range2 = range(len(ciffile[__pycitems[0]])) 283s for j in __loop_range2: 283s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 283s continue 283s 283s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 283s 283s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 283s continue 283s 283s 283s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 283s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 283s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 283s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 283s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 283s 283s 283s 283s 283s 283s 283s Target id: _space_group_symop.id 283s Target id: _refln.f_meas_su 283s Target id: _reflns.limit_max 283s Found explicit loop category alias: t for reflns 283s Target id: _geom_hbond.angle_dha 283s Found explicit loop category alias: a for geom_hbond 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 283s Target id: _refln.phase_calc 283s Target id: model_site 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_type 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_type 283s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 283s atomlist = list() 283s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 283s print('names in cat = %s' % repr(__pyallitems)) 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('names in cat -> %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_atom_site.label'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range1 = range(len(ciffile[__pycitems[0]])) 283s for __pi1 in __loop_range1: 283s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 283s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 283s 283s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 283s 283s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 283s 283s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 283s 283s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 283s 283s 283s molelist = list() 283s dmin = ciffile['_geom.bond_distance_min'] 283s m = 0 283s n = 0 283s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 283s if m1!=0: 283s continue 283s 283s m = drel_runtime.aug_add(m,1) 283s 283s n = drel_runtime.aug_add(n,1) 283s 283s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 283s 283s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 283s 283s while True: 283s connect = "no" 283s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 283s if m2!=m: 283s continue 283s 283s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 283s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 283s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 283s print('names in cat = %s' % repr(__pyallitems)) 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('names in cat -> %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_space_group_symop.id'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range2 = range(len(ciffile[__pycitems[0]])) 283s for ns in __loop_range2: 283s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 283s bxyz,tran = Closest( axyz,a2,ciffile) 283s 283s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 283s 283s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 283s 283s if d>dmin and d", '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: _space_group.crystal_system 283s Target id: _reflns.limit_min 283s Found explicit loop category alias: t for reflns 283s Target id: _space_group_symop.rt 283s Target id: _refine_diff.density_min 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: _refine_diff.density_max 283s Target id: _atom_type.radius_contact 283s Target id: _diffrn_refln.hkl 283s Found explicit loop category alias: a for diffrn_refln 283s Target id: _cell.reciprocal_length_b 283s Target id: _cell.reciprocal_length_c 283s Target id: _diffrn_reflns.limit_min 283s Found explicit loop category alias: t for diffrn_reflns 283s Target id: _cell.orthogonal_matrix 283s Found explicit loop category alias: c for cell 283s Target id: _refln.hkl 283s Found explicit loop category alias: r for refln 283s Target id: _space_group_symop.r 283s Target id: _atom_type.key 283s Target id: _refln.a_calc 283s Target id: _refln.b_meas 283s Target id: _cell.volume 283s Found explicit loop category alias: c for cell 283s Target id: _geom_hbond.distance_da 283s Found explicit loop category alias: g for geom_hbond 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 283s Target id: _cell.reciprocal_vector_c 283s Found explicit loop category alias: c for cell 283s Target id: _diffrn_orient_refln.hkl 283s Found explicit loop category alias: a for diffrn_orient_refln 283s Target id: _cell.convert_uij_to_betaij 283s Found explicit loop category alias: c for cell 283s Target id: _refln.f_squared_calc 283s Target id: _atom_sites_cartn_transform.mat_12 283s Target id: _refln.f_squared_meas 283s Target id: _cell.reciprocal_vector_a 283s Found explicit loop category alias: c for cell 283s Target id: _geom_hbond.distance_ha 283s Found explicit loop category alias: g for geom_hbond 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 283s Target id: _cell.atomic_mass 283s Target id: _atom_sites_cartn_transform.mat_21 283s Target id: _atom_sites_cartn_transform.matrix 283s Target id: _atom_site.cartn_xyz 283s Found explicit loop category alias: a for atom_site 283s Target id: _refln.f_complex 283s Found explicit loop category alias: r for refln 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_type_scat 283s Target id: _refln.f_meas 283s Target id: _cell.vector_b 283s Target id: _atom_sites_fract_transform.vector 283s Found explicit loop category alias: t for atom_sites_fract_transform 283s Target id: _refln.intensity_calc 283s Target id: _cell.reciprocal_vector_b 283s Found explicit loop category alias: c for cell 283s Target id: _refln.sin_theta_over_lambda 283s Found explicit loop category alias: r for refln 283s Target id: _exptl_crystal_face.hkl 283s Found explicit loop category alias: f for exptl_crystal_face 283s Target id: _refln.a_meas 283s Target id: _diffrn_standard_refln.hkl 283s Found explicit loop category alias: d for diffrn_standard_refln 283s Target id: _cell.vector_c 283s Target id: _cell.metric_tensor 283s Found explicit loop category alias: c for cell 283s Target id: geom_contact 283s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 283s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 283s print('names in cat = %s' % repr(__pyallitems)) 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('names in cat -> %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_model_site.label'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range1 = range(len(ciffile[__pycitems[0]])) 283s for __pi1 in __loop_range1: 283s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 283s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 283s 283s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 283s print('names in cat = %s' % repr(__pyallitems)) 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('names in cat -> %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_model_site.label'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range2 = range(len(ciffile[__pycitems[0]])) 283s for __pi2 in __loop_range2: 283s if ciffile["_model_site.symop"][__pi2]!='1_555': 283s continue 283s 283s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 283s 283s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 283s 283s label = ciffile["_model_site.label"][__pi2] 283s 283s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 283s print('names in cat = %s' % repr(__pyallitems)) 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('names in cat -> %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_space_group_symop.id'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range3 = range(len(ciffile[__pycitems[0]])) 283s for ns in __loop_range3: 283s 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]) 283s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 283s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 283s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 283s tran = list( StarList([i,j,k])) 283s bxyz = drel_runtime.drel_add(axyz,tran) 283s 283s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 283s 283s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 283s 283s if dradc: 283s continue 283s 283s 283s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 283s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 283s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 283s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 283s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 283s 283s 283s 283s 283s 283s 283s 283s 283s 283s 283s 283s 283s Target id: _atom_sites_cartn_transform.mat_13 283s Target id: _atom_type.number_in_cell 283s Found explicit loop category alias: t for atom_type 283s Target id: _model_site.adp_eigen_system 283s Target id: _atom_site_aniso.matrix_u 283s Found explicit loop category alias: a for atom_site_aniso 283s Target id: _space_group_symop.seitz_matrix 283s Target id: _cell.reciprocal_metric_tensor 283s Found explicit loop category alias: c for cell 283s Target id: _model_site.adp_matrix_beta 283s Found explicit loop category alias: m for model_site 283s Set sub_subject to atom_site 283s Set sub_subject to space_group_symop 283s Target id: _cell.vector_a 283s Target id: _cell_measurement_refln.hkl 283s Found explicit loop category alias: c for cell_measurement_refln 283s Target id: _atom_type_scat.dispersion 283s Found explicit loop category alias: s for atom_type_scat 283s Target id: _diffrn_reflns.limit_max 283s Found explicit loop category alias: t for diffrn_reflns 283s Target id: _atom_type_scat.cromer_mann_coeffs 283s Found explicit loop category alias: t for atom_type_scat 283s Target id: _atom_sites_cartn_transform.mat_31 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 Target id: _atom_sites_cartn_transform.mat_32 283s Target id: _refine_ls.f_calc_precision 283s Target id: _refln.form_factor_table 283s Found explicit loop category alias: r for refln 283s Target id: _cell.reciprocal_angle_gamma 283s Found explicit loop category alias: c for cell 283s Target id: _refine_ls.r_factor_all 283s Target id: _model_site.type_symbol 283s Target id: _model_site.cartn_xyz 283s Found explicit loop category alias: m for model_site 283s Target id: _atom_site_aniso.type_symbol 283s Target id: _geom_contact.distance 283s Found explicit loop category alias: c for geom_contact 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 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: geom_angle 283s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 283s dmin = ciffile['_geom.bond_distance_min'] 283s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 283s print('names in cat = %s' % repr(__pyallitems)) 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('names in cat -> %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_model_site.label'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range1 = range(len(ciffile[__pycitems[0]])) 283s for i in __loop_range1: 283s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 283s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 283s print('names in cat = %s' % repr(__pyallitems)) 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('names in cat -> %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_model_site.label'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range2 = range(len(ciffile[__pycitems[0]])) 283s for j in __loop_range2: 283s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 283s continue 283s 283s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 283s 283s d1 = numpy.linalg.norm( v1) 283s 283s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 283s continue 283s 283s 283s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 283s 283s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 283s print('names in cat = %s' % repr(__pyallitems)) 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('names in cat -> %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_model_site.label'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range3 = range(len(ciffile[__pycitems[0]])) 283s __loop_range3 = [a for a in __loop_range3 if a > j] 283s for k in __loop_range3: 283s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 283s continue 283s 283s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 283s 283s d2 = numpy.linalg.norm( v2) 283s 283s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 283s continue 283s 283s 283s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 283s 283s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 283s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 283s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 283s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 283s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 283s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 283s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 283s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 283s 283s 283s 283s 283s 283s 283s 283s 283s Target id: _exptl_crystal.density_diffrn 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_site.type_symbol 283s Target id: _space_group_symop.t 283s Target id: _atom_type_scat.dispersion_imag 283s Found explicit loop category alias: q for atom_type_scat 283s Target id: _cell.reciprocal_orthogonal_matrix 283s Target id: atom_type 283s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 283s typelist = list() 283s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 283s print('names in cat = %s' % repr(__pyallitems)) 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('names in cat -> %s' % repr(__pycitems)) 283s if len(__pycitems)==0: 283s __pydummy = ciffile['_atom_site.label'] 283s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 283s print('After category creation, names in cat ->' + repr(__pycitems)) 283s 283s __loop_range1 = range(len(ciffile[__pycitems[0]])) 283s for __pi1 in __loop_range1: 283s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 283s if type not in typelist: 283s typelist = drel_runtime.aug_append(typelist,type) 283s 283s 283s 283s for type in copy(typelist): 283s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 283s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 283s 283s 283s 283s Target id: _atom_sites_cartn_transform.mat_11 283s Target id: _geom_hbond.distance_dh 283s Found explicit loop category alias: g for geom_hbond 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 283s Target id: _atom_site_aniso.matrix_b 283s Found explicit loop category alias: a for atom_site_aniso 283s Target id: _space_group.multiplicity 283s Target id: _atom_sites_cartn_transform.mat_22 283s Target id: _cell.reciprocal_angle_alpha 283s Found explicit loop category alias: c for cell 283s Target id: _refln.d_spacing 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 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 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 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 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 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 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 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 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 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 '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 '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 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 '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 _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 Keyed packet: ['O', '0', '15.999', '12'] 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'] 285s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0']. 285s _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'] 285s Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 285s All recursive calls will set allow_defaults to False 285s Recursion watch: call stack: ['_atom_type.radius_bond'] 285s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 285s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 285s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 285s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type.oxidation_number'] 285s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 285s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 285s Turning [0.74, 0.77, 0.37] into string 285s 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']} 285s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 285s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 285s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 285s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 285s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 285s Turning [0.74, 0.77, 0.37] into string 285s Compound keyed packet: ['O', '0', '15.999', '12', 0.74] 285s CIF_CORE3.0.06 is a DDLm dictionary 285s Import mode All applied to following frames 286s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 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.fv8kr8/build.fXb/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.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 286s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 286s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 286s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 286s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 286s Doing full dictionary initialisation 286s Target id: _exptl_crystal.colour 286s Target id: _atom_sites_cartn_transform.vector 286s Target id: _refln.f_squared_meas_su 286s Target id: _cell.convert_uiso_to_uij 286s Found explicit loop category alias: c for cell 286s Target id: _refln.b_calc 286s Target id: _diffrn_reflns_transf_matrix.tij 286s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 286s Target id: _atom_site.tensor_beta 286s Found explicit loop category alias: a for atom_site 286s Target id: _atom_type_scat.dispersion_real 286s Found explicit loop category alias: q for atom_type_scat 286s Target id: _cell.reciprocal_angle_beta 286s Found explicit loop category alias: c for cell 286s Target id: _refln.f_calc 286s Target id: _diffrn_orient_matrix.ubij 286s Found explicit loop category alias: o for diffrn_orient_matrix 286s Target id: _display_colour.rgb 286s Found explicit loop category alias: c for display_colour 286s Target id: _atom_sites_fract_transform.matrix 286s Found explicit loop category alias: a for atom_sites_fract_transform 286s Target id: _reflns_shell.d_res_limits 286s Found explicit loop category alias: s for reflns_shell 286s Target id: _atom_sites_cartn_transform.mat_33 286s Target id: _cell.reciprocal_length_a 286s Target id: _model_site.radius_contact 286s Found explicit loop category alias: m for model_site 286s Found category used as item tag: subscribing 286s Set sub_subject to atom_type 286s Target id: _exptl_crystal.f_000 286s Target id: geom_bond 286s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 286s dmin = ciffile['_geom.bond_distance_min'] 286s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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['_model_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 i in __loop_range1: 286s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 286s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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['_model_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_range2 = range(len(ciffile[__pycitems[0]])) 286s for j in __loop_range2: 286s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 286s continue 286s 286s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 286s 286s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 286s continue 286s 286s 286s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 286s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 286s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 286s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 286s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 286s 286s 286s 286s 286s 286s 286s Target id: _space_group_symop.id 286s Target id: _refln.f_meas_su 286s Target id: _reflns.limit_max 286s Found explicit loop category alias: t for reflns 286s Target id: _geom_hbond.angle_dha 286s Found explicit loop category alias: a for geom_hbond 286s Found category used as item tag: subscribing 286s Set sub_subject to atom_site 286s Target id: _refln.phase_calc 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.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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", 'SyntaxError()') 286s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 286s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 286s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 286s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 286s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 286s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 286s tok = call_errorfunc(self.errorfunc, errtoken, self) 286s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 286s r = errorfunc(token) 286s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 286s raise SyntaxError 286s None 286s Target id: _space_group.crystal_system 286s Target id: _reflns.limit_min 286s Found explicit loop category alias: t for reflns 286s Target id: _space_group_symop.rt 286s Target id: _refine_diff.density_min 286s Target id: _model_site.radius_bond 286s Found explicit loop category alias: m for model_site 286s Found category used as item tag: subscribing 286s Set sub_subject to atom_type 286s Target id: _refine_diff.density_max 286s Target id: _atom_type.radius_contact 286s Target id: _diffrn_refln.hkl 286s Found explicit loop category alias: a for diffrn_refln 286s Target id: _cell.reciprocal_length_b 286s Target id: _cell.reciprocal_length_c 286s Target id: _diffrn_reflns.limit_min 286s Found explicit loop category alias: t for diffrn_reflns 286s Target id: _cell.orthogonal_matrix 286s Found explicit loop category alias: c for cell 286s Target id: _refln.hkl 286s Found explicit loop category alias: r for refln 286s Target id: _space_group_symop.r 286s Target id: _atom_type.key 286s Target id: _refln.a_calc 286s Target id: _refln.b_meas 286s Target id: _cell.volume 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: _cell.reciprocal_vector_c 286s Found explicit loop category alias: c for cell 286s Target id: _diffrn_orient_refln.hkl 286s Found explicit loop category alias: a for diffrn_orient_refln 286s Target id: _cell.convert_uij_to_betaij 286s Found explicit loop category alias: c for cell 286s Target id: _refln.f_squared_calc 286s Target id: _atom_sites_cartn_transform.mat_12 286s Target id: _refln.f_squared_meas 286s Target id: _cell.reciprocal_vector_a 286s Found explicit loop category alias: c for cell 286s Target id: _geom_hbond.distance_ha 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: _cell.atomic_mass 286s Target id: _atom_sites_cartn_transform.mat_21 286s Target id: _atom_sites_cartn_transform.matrix 286s Target id: _atom_site.cartn_xyz 286s Found explicit loop category alias: a for atom_site 286s Target id: _refln.f_complex 286s Found explicit loop category alias: r for refln 286s Found category used as item tag: subscribing 286s Set sub_subject to atom_type_scat 286s Target id: _refln.f_meas 286s Target id: _cell.vector_b 286s Target id: _atom_sites_fract_transform.vector 286s Found explicit loop category alias: t for atom_sites_fract_transform 286s Target id: _refln.intensity_calc 286s Target id: _cell.reciprocal_vector_b 286s Found explicit loop category alias: c for cell 286s Target id: _refln.sin_theta_over_lambda 286s Found explicit loop category alias: r for refln 286s Target id: _exptl_crystal_face.hkl 286s Found explicit loop category alias: f for exptl_crystal_face 286s Target id: _refln.a_meas 286s Target id: _diffrn_standard_refln.hkl 286s Found explicit loop category alias: d for diffrn_standard_refln 286s Target id: _cell.vector_c 286s Target id: _cell.metric_tensor 286s Found explicit loop category alias: c for cell 286s Target id: geom_contact 286s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 286s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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['_model_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 rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 286s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 286s 286s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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['_model_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_range2 = range(len(ciffile[__pycitems[0]])) 286s for __pi2 in __loop_range2: 286s if ciffile["_model_site.symop"][__pi2]!='1_555': 286s continue 286s 286s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 286s 286s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 286s 286s label = ciffile["_model_site.label"][__pi2] 286s 286s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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_range3 = range(len(ciffile[__pycitems[0]])) 286s for ns in __loop_range3: 286s 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]) 286s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 286s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 286s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 286s tran = list( StarList([i,j,k])) 286s bxyz = drel_runtime.drel_add(axyz,tran) 286s 286s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 286s 286s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 286s 286s if dradc: 286s continue 286s 286s 286s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 286s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 286s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 286s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 286s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 286s 286s 286s 286s 286s 286s 286s 286s 286s 286s 286s 286s 286s Target id: _atom_sites_cartn_transform.mat_13 286s Target id: _atom_type.number_in_cell 286s Found explicit loop category alias: t for atom_type 286s Target id: _model_site.adp_eigen_system 286s Target id: _atom_site_aniso.matrix_u 286s Found explicit loop category alias: a for atom_site_aniso 286s Target id: _space_group_symop.seitz_matrix 286s Target id: _cell.reciprocal_metric_tensor 286s Found explicit loop category alias: c for cell 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: _cell.vector_a 286s Target id: _cell_measurement_refln.hkl 286s Found explicit loop category alias: c for cell_measurement_refln 286s Target id: _atom_type_scat.dispersion 286s Found explicit loop category alias: s for atom_type_scat 286s Target id: _diffrn_reflns.limit_max 286s Found explicit loop category alias: t for diffrn_reflns 286s Target id: _atom_type_scat.cromer_mann_coeffs 286s Found explicit loop category alias: t for atom_type_scat 286s Target id: _atom_sites_cartn_transform.mat_31 286s Target id: _geom_angle.value 286s Found explicit loop category alias: a for geom_angle 286s Found category used as item tag: subscribing 286s Set sub_subject to atom_site 286s Target id: _atom_sites_cartn_transform.mat_32 286s Target id: _refine_ls.f_calc_precision 286s Target id: _refln.form_factor_table 286s Found explicit loop category alias: r for refln 286s Target id: _cell.reciprocal_angle_gamma 286s Found explicit loop category alias: c for cell 286s Target id: _refine_ls.r_factor_all 286s Target id: _model_site.type_symbol 286s Target id: _model_site.cartn_xyz 286s Found explicit loop category alias: m for model_site 286s Target id: _atom_site_aniso.type_symbol 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: _model_site.fract_xyz 286s Found explicit loop category alias: m for model_site 286s Found category used as item tag: subscribing 286s Set sub_subject to atom_site 286s Target id: geom_angle 286s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 286s dmin = ciffile['_geom.bond_distance_min'] 286s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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['_model_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 i in __loop_range1: 286s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 286s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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['_model_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_range2 = range(len(ciffile[__pycitems[0]])) 286s for j in __loop_range2: 286s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 286s continue 286s 286s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 286s 286s d1 = numpy.linalg.norm( v1) 286s 286s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 286s continue 286s 286s 286s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 286s 286s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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['_model_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_range3 = range(len(ciffile[__pycitems[0]])) 286s __loop_range3 = [a for a in __loop_range3 if a > j] 286s for k in __loop_range3: 286s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 286s continue 286s 286s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 286s 286s d2 = numpy.linalg.norm( v2) 286s 286s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 286s continue 286s 286s 286s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 286s 286s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 286s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 286s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 286s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 286s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 286s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 286s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 286s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 286s 286s 286s 286s 286s 286s 286s 286s 286s Target id: _exptl_crystal.density_diffrn 286s Target id: _geom_bond.distance 286s Found explicit loop category alias: b for geom_bond 286s Found category used as item tag: subscribing 286s Set sub_subject to atom_site 286s Target id: _atom_site.type_symbol 286s Target id: _space_group_symop.t 286s Target id: _atom_type_scat.dispersion_imag 286s Found explicit loop category alias: q for atom_type_scat 286s Target id: _cell.reciprocal_orthogonal_matrix 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.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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: _atom_sites_cartn_transform.mat_11 286s Target id: _geom_hbond.distance_dh 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: _atom_site_aniso.matrix_b 286s Found explicit loop category alias: a for atom_site_aniso 286s Target id: _space_group.multiplicity 286s Target id: _atom_sites_cartn_transform.mat_22 286s Target id: _cell.reciprocal_angle_alpha 286s Found explicit loop category alias: c for cell 286s Target id: _refln.d_spacing 286s 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 }"] 286s 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 }'] 286s 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 }"] 286s 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 }'] 286s 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 }"] 286s 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 }'] 286s 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 }"] 286s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 286s def AtomType (s,ciffile): 286s m = len( s) 286s n = 1 286s 286s if m>1 and s[1] not in '0123456789': 286s n = 2 286s 286s 286s if m>2 and s[2] in '+-': 286s n = 3 286s 286s 286s if m>3 and s[3] in '+-': 286s n = 4 286s 286s 286s AtomType = s[0:n] 286s 286s 286s return AtomType 286s 286s Set sub_subject to space_group_symop 286s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 286s def SymEquiv (c,x,ciffile): 286s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 286s 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)) 286s 286s 286s return SymEquiv 286s 286s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 286s def Symop (n,t,ciffile): 286s d = drel_runtime.drel_add(t,5) 286s 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])) 286s 286s 286s return Symop 286s 286s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 286s def Closest (v,w,ciffile): 286s d = numpy.subtract(v,w) 286s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 286s 286s Closest = list( [drel_runtime.drel_add(v,t),t]) 286s 286s 286s return Closest 286s 286s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 286s def SymLat (s,ciffile): 286s if s[0]==' ': 286s v = StarList([5,5,5]) 286s 286s else: 286s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 286s 286s SymLat = numpy.subtract(v,5) 286s 286s 286s return SymLat 286s 286s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 286s def SeitzFromJones (j,ciffile): 286s joneschrs = "123456xyz/,+- " 286s 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') 286s 286s axis = 0 286s 286s sign = 1 286s 286s inum = 0 286s 286s for i in range(0,numpy.subtract(len( j),1)+1,1): 286s c = j[i] 286s if c not in joneschrs: 286s print( 'illegal char in symmetry xyz') 286s 286s 286s if c==' ': 286s continue 286s 286s 286s if c==',': 286s axis = drel_runtime.aug_add(axis,1) 286s inum = 0 286s 286s sign = 1 286s 286s 286s elif c=='+': 286s sign = drel_runtime.drel_dot(+1,1) 286s 286s elif c=='-': 286s sign = drel_runtime.drel_dot(-1,1) 286s 286s elif c=='x': 286s s[axis,0] = sign 286s 286s elif c=='y': 286s s[axis,1] = sign 286s 286s elif c=='z': 286s s[axis,2] = sign 286s 286s else: 286s if inum==0: 286s m = int( c) 286s 286s if inum==1 and c!='/': 286s print( 'illegal num in symmetry xyz') 286s 286s 286s if inum==2: 286s n = int( c) 286s if n==5: 286s print( 'illegal translation in symmetry xyz') 286s 286s 286s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 286s 286s sign = 1 286s 286s 286s 286s inum = drel_runtime.aug_add(inum,1) 286s 286s 286s 286s 286s 286s SeitzFromJones = s 286s 286s 286s return SeitzFromJones 286s 286s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 286s def SymKey (s,ciffile): 286s if s=='.': 286s n = 1 286s 286s else: 286s n = int( s[0]) 286s 286s SymKey = n 286s 286s 286s return SymKey 286s 286s demo_dic0.1.1 is a DDLm dictionary 286s Import mode All applied to following frames 286s [] 287s Loopable cats:['diffrn_scan_simple', 'simple_data_axis', 'diffrn_scan_frame', 'diffrn_radiation', 'array_structure_list', 'simple_array_axis', 'diffrn_data_frame', 'diffrn_refln', 'goniometer_axis', 'diffrn_scan_frame_monitor', 'array_data', 'diffrn_detector_monolithic_element', 'array_element_size', 'array_structure', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'diffrn_detector_element', 'detector_axis', 'scan_array_data', 'array_structure_list_section', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'array_structure_list_axis', 'diffrn_detector', 'diffrn_scan', 'diffrn_measurement', 'axis', 'full_frame', 'diffrn_scan_axis', 'array_intensities', 'diffrn_detector_monolithic', 'diffrn_radiation_wavelength'] 287s Expansion list:{} 287s Expansion cat/obj values: {} 287s Keys for categories{'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'goniometer_axis': [['_goniometer_axis.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_data': [['_array_data.binary_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'detector_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.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_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'axis': [['_axis.id', '_axis.equipment']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 287s Doing full dictionary initialisation 287s Target id: _axis.vector[1] 287s Target id: _axis.offset 287s Target id: _array_structure_list.id 287s Target id: simple_data_axis 287s Set sub_subject to diffrn_scan 287s Set sub_subject to full_frame 287s Set sub_subject to diffrn_scan_simple 287s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 287s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 287s for __pi1 in __loop_range1: 287s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 287s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 287s 287s frame_key = StarList([scan_id,one_frame_id]) 287s 287s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 287s 287s maxprec = 0 287s 287s __pyallitems = {'_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.array_id', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.direction'} 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['_array_structure_list.array_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_range2 = range(len(ciffile[__pycitems[0]])) 287s for __pi2 in __loop_range2: 287s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 287s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 287s precedence = ciffile["_array_structure_list.precedence"][__pi2] 287s 287s maxprec = max( StarList([maxprec,precedence])) 287s 287s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 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['_array_structure_list_axis.axis_set_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 __pi3 in __loop_range3: 287s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 287s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 287s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 287s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 287s 287s 287s 287s 287s 287s 287s 287s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 287s __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')]}) 287s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 287s 287s 287s 287s 287s Target id: _diffrn_scan.frame_id_start 287s Found explicit loop category alias: ds for diffrn_scan 287s Target id: _axis.vector[3] 287s Target id: _diffrn_detector.number_of_elements 287s Found explicit loop category alias: dd for diffrn_detector 287s Target id: diffrn_scan_frame 287s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 287s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 287s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 287s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 287s 287s 287s 287s Target id: _scan_array_data.array_data 287s Found explicit loop category alias: sad for scan_array_data 287s Set sub_subject to diffrn_scan 287s Set sub_subject to diffrn_scan_frame 287s Set sub_subject to full_frame 287s Set sub_subject to array_data 287s Target id: simple_array_axis 287s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 287s seen_sets = list() 287s seen_axes = list() 287s coupled_sets = list() 287s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 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['_array_structure_list_axis.axis_set_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_range1 = range(len(ciffile[__pycitems[0]])) 287s for __pi1 in __loop_range1: 287s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 287s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 287s 287s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 287s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 287s 287s else: 287s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 287s 287s 287s 287s coupled_axes = list() 287s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 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['_array_structure_list_axis.axis_set_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_range2 = range(len(ciffile[__pycitems[0]])) 287s for __pi2 in __loop_range2: 287s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 287s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 287s 287s 287s __pyallitems = {'_axis.depends_on', '_axis.key', '_axis.type', '_axis.vector[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset', '_axis.offset[3]', '_axis.rotation', '_axis.system', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector', '_axis.id', '_axis.offset[2]', '_axis.rotation_axis', '_axis.equipment_component', '_axis.equipment', '_axis.offset_convention2'} 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['_axis.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_range2 = range(len(ciffile[__pycitems[0]])) 287s for __pi2 in __loop_range2: 287s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 287s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 287s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 287s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 287s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 287s 287s 287s 287s 287s Target id: _axis.vector_convention2 287s Target id: _full_frame.id 287s Target id: _diffrn_scan_frame.key 287s Target id: _diffrn_detector_monolithic_element.key 287s Target id: array_data 287s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 287s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id'} 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['_diffrn_scan_simple_frames.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_range2 = range(len(ciffile[__pycitems[0]])) 287s for __pi2 in __loop_range2: 287s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 287s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 287s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 287s 287s 287s 287s 287s Target id: _simple_array_axis.vector_convention2 287s Found explicit loop category alias: saa for simple_array_axis 287s Target id: _diffrn_scan.number_of_scanned_axes 287s Found explicit loop category alias: ds for diffrn_scan 287s Target id: _diffrn_scan_axis.key 287s Target id: diffrn_scan_simple_frames 287s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 287s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 287s for __pi1 in __loop_range1: 287s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 287s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 287s __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)]]}) 287s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 287s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 287s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 287s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 287s __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))])]}) 287s 287s 287s 287s . 287s Target id: _axis.vector[2] 287s Target id: scan_array_data 287s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 287s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 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['_'] 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 __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 287s 287s 287s 287s Target id: _diffrn_data_frame.detector_element_key 287s Target id: _diffrn_data_frame.key 287s Found explicit loop category alias: ddf for diffrn_data_frame 287s Target id: _diffrn_scan_simple_frames.id 287s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 287s Target id: _simple_array_axis.offset_convention2 287s Found explicit loop category alias: saa for simple_array_axis 287s Target id: _axis.vector 287s Target id: _diffrn_scan_simple.axis_id 287s Found explicit loop category alias: dss for diffrn_scan_simple 287s Target id: _full_frame.frame_id 287s Target id: _axis.key 287s Target id: _full_frame.scan_id 287s Target id: _array_structure_list_axis.id 287s Target id: _diffrn_scan.number_of_detectors 287s Target id: _diffrn_detector_element.key 287s Target id: _axis.offset_convention2 287s All recursive calls will set allow_defaults to False 287s Recursion watch: call stack: ['_diffrn_detector.id'] 287s Aliases for _diffrn_detector.id: [] 287s **Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic'] 287s Source dataname set: {'id'} 287s Target dataname set: {'number_of_elements', 'make', 'layer_thickness', 'number_of_axes', 'id', 'diffrn_id', 'description', 'gain_setting'} 287s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset() 287s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 287s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 287s Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 287s Adding _diffrn_detector.id, found pre-existing names: [] 287s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 287s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 287s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 287s 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']} 287s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id'] 287s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 287s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 287s Turning [1] into string 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: ['_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']} 289s Fixing item order for [] 289s **Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 289s Set _diffrn_detector.id to derived value ['ADSCQ210-SN457'] 289s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 289s Turning [1] into string 289s q,r = ['ADSCQ210-SN457'] , [1] 289s CIF_CORE3.0.06 is a DDLm dictionary 289s Import mode All applied to following frames 289s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 289s TEMPL_ATTR1.4.08 is a DDLm dictionary 289s Import mode All applied to following frames 289s [] 289s Loopable cats:[] 289s Expansion list:{} 289s Expansion cat/obj values: {} 289s Keys for categories{} 289s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 289s COM_VAL1.4.05 is a DDLm dictionary 289s Import mode All applied to following frames 289s [] 289s Loopable cats:[] 289s Expansion list:{} 289s Expansion cat/obj values: {} 289s Keys for categories{} 289s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 289s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 289s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 289s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 289s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 289s Doing full dictionary initialisation 289s Target id: _exptl_crystal.colour 289s Target id: _atom_sites_cartn_transform.vector 289s Target id: _refln.f_squared_meas_su 289s Target id: _cell.convert_uiso_to_uij 289s Found explicit loop category alias: c for cell 289s Target id: _refln.b_calc 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.tensor_beta 289s Found explicit loop category alias: a for atom_site 289s Target id: _atom_type_scat.dispersion_real 289s Found explicit loop category alias: q for atom_type_scat 289s Target id: _cell.reciprocal_angle_beta 289s Found explicit loop category alias: c for cell 289s Target id: _refln.f_calc 289s Target id: _diffrn_orient_matrix.ubij 289s Found explicit loop category alias: o for diffrn_orient_matrix 289s Target id: _display_colour.rgb 289s Found explicit loop category alias: c for display_colour 289s Target id: _atom_sites_fract_transform.matrix 289s Found explicit loop category alias: a for atom_sites_fract_transform 289s Target id: _reflns_shell.d_res_limits 289s Found explicit loop category alias: s for reflns_shell 289s Target id: _atom_sites_cartn_transform.mat_33 289s Target id: _cell.reciprocal_length_a 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: _exptl_crystal.f_000 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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: _space_group_symop.id 289s Target id: _refln.f_meas_su 289s Target id: _reflns.limit_max 289s Found explicit loop category alias: t for reflns 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: _refln.phase_calc 289s Target id: model_site 289s Found category used as item tag: subscribing 289s Set sub_subject to atom_type 289s Found category used as item tag: subscribing 289s Set sub_subject to atom_type 289s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 289s atomlist = list() 289s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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['_atom_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 axyz = ciffile["_atom_site.fract_xyz"][__pi1] 289s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 289s 289s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 289s 289s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 289s 289s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 289s 289s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 289s 289s 289s molelist = list() 289s dmin = ciffile['_geom.bond_distance_min'] 289s m = 0 289s n = 0 289s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 289s if m1!=0: 289s continue 289s 289s m = drel_runtime.aug_add(m,1) 289s 289s n = drel_runtime.aug_add(n,1) 289s 289s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 289s 289s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 289s 289s while True: 289s connect = "no" 289s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 289s if m2!=m: 289s continue 289s 289s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 289s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 289s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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_range2 = range(len(ciffile[__pycitems[0]])) 289s for ns in __loop_range2: 289s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 289s bxyz,tran = Closest( axyz,a2,ciffile) 289s 289s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 289s 289s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 289s 289s if d>dmin and d", '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: _space_group.crystal_system 289s Target id: _reflns.limit_min 289s Found explicit loop category alias: t for reflns 289s Target id: _space_group_symop.rt 289s Target id: _refine_diff.density_min 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: _refine_diff.density_max 289s Target id: _atom_type.radius_contact 289s Target id: _diffrn_refln.hkl 289s Found explicit loop category alias: a for diffrn_refln 289s Target id: _cell.reciprocal_length_b 289s Target id: _cell.reciprocal_length_c 289s Target id: _diffrn_reflns.limit_min 289s Found explicit loop category alias: t for diffrn_reflns 289s Target id: _cell.orthogonal_matrix 289s Found explicit loop category alias: c for cell 289s Target id: _refln.hkl 289s Found explicit loop category alias: r for refln 289s Target id: _space_group_symop.r 289s Target id: _atom_type.key 289s Target id: _refln.a_calc 289s Target id: _refln.b_meas 289s Target id: _cell.volume 289s Found explicit loop category alias: c for cell 289s Target id: _geom_hbond.distance_da 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: _cell.reciprocal_vector_c 289s Found explicit loop category alias: c for cell 289s Target id: _diffrn_orient_refln.hkl 289s Found explicit loop category alias: a for diffrn_orient_refln 289s Target id: _cell.convert_uij_to_betaij 289s Found explicit loop category alias: c for cell 289s Target id: _refln.f_squared_calc 289s Target id: _atom_sites_cartn_transform.mat_12 289s Target id: _refln.f_squared_meas 289s Target id: _cell.reciprocal_vector_a 289s Found explicit loop category alias: c for cell 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: _cell.atomic_mass 289s Target id: _atom_sites_cartn_transform.mat_21 289s Target id: _atom_sites_cartn_transform.matrix 289s Target id: _atom_site.cartn_xyz 289s Found explicit loop category alias: a for atom_site 289s Target id: _refln.f_complex 289s Found explicit loop category alias: r for refln 289s Found category used as item tag: subscribing 289s Set sub_subject to atom_type_scat 289s Target id: _refln.f_meas 289s Target id: _cell.vector_b 289s Target id: _atom_sites_fract_transform.vector 289s Found explicit loop category alias: t for atom_sites_fract_transform 289s Target id: _refln.intensity_calc 289s Target id: _cell.reciprocal_vector_b 289s Found explicit loop category alias: c for cell 289s Target id: _refln.sin_theta_over_lambda 289s Found explicit loop category alias: r for refln 289s Target id: _exptl_crystal_face.hkl 289s Found explicit loop category alias: f for exptl_crystal_face 289s Target id: _refln.a_meas 289s Target id: _diffrn_standard_refln.hkl 289s Found explicit loop category alias: d for diffrn_standard_refln 289s Target id: _cell.vector_c 289s Target id: _cell.metric_tensor 289s Found explicit loop category alias: c for cell 289s Target id: geom_contact 289s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 289s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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 __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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 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: _atom_sites_cartn_transform.mat_13 289s Target id: _atom_type.number_in_cell 289s Found explicit loop category alias: t for atom_type 289s Target id: _model_site.adp_eigen_system 289s Target id: _atom_site_aniso.matrix_u 289s Found explicit loop category alias: a for atom_site_aniso 289s Target id: _space_group_symop.seitz_matrix 289s Target id: _cell.reciprocal_metric_tensor 289s Found explicit loop category alias: c for cell 289s Target id: _model_site.adp_matrix_beta 289s Found explicit loop category alias: m for model_site 289s Set sub_subject to atom_site 289s Set sub_subject to space_group_symop 289s Target id: _cell.vector_a 289s Target id: _cell_measurement_refln.hkl 289s Found explicit loop category alias: c for cell_measurement_refln 289s Target id: _atom_type_scat.dispersion 289s Found explicit loop category alias: s for atom_type_scat 289s Target id: _diffrn_reflns.limit_max 289s Found explicit loop category alias: t for diffrn_reflns 289s Target id: _atom_type_scat.cromer_mann_coeffs 289s Found explicit loop category alias: t for atom_type_scat 289s Target id: _atom_sites_cartn_transform.mat_31 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 Target id: _atom_sites_cartn_transform.mat_32 289s Target id: _refine_ls.f_calc_precision 289s Target id: _refln.form_factor_table 289s Found explicit loop category alias: r for refln 289s Target id: _cell.reciprocal_angle_gamma 289s Found explicit loop category alias: c for cell 289s Target id: _refine_ls.r_factor_all 289s Target id: _model_site.type_symbol 289s Target id: _model_site.cartn_xyz 289s Found explicit loop category alias: m for model_site 289s Target id: _atom_site_aniso.type_symbol 289s Target id: _geom_contact.distance 289s Found explicit loop category alias: c for geom_contact 289s Found category used as item tag: subscribing 289s Set sub_subject to atom_site 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: 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 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: _exptl_crystal.density_diffrn 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_site.type_symbol 289s Target id: _space_group_symop.t 289s Target id: _atom_type_scat.dispersion_imag 289s Found explicit loop category alias: q for atom_type_scat 289s Target id: _cell.reciprocal_orthogonal_matrix 289s Target id: atom_type 289s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 289s typelist = list() 289s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 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['_atom_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 type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 289s if type not in typelist: 289s typelist = drel_runtime.aug_append(typelist,type) 289s 289s 289s 289s for type in copy(typelist): 289s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 289s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 289s 289s 290s 290s Target id: _atom_sites_cartn_transform.mat_11 290s Target id: _geom_hbond.distance_dh 290s Found explicit loop category alias: g for geom_hbond 290s Found category used as item tag: subscribing 290s Set sub_subject to atom_site 290s Found category used as item tag: subscribing 290s Set sub_subject to atom_site 290s Target id: _atom_site_aniso.matrix_b 290s Found explicit loop category alias: a for atom_site_aniso 290s Target id: _space_group.multiplicity 290s Target id: _atom_sites_cartn_transform.mat_22 290s Target id: _cell.reciprocal_angle_alpha 290s Found explicit loop category alias: c for cell 290s Target id: _refln.d_spacing 290s 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 }"] 290s 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 }'] 290s 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 }"] 290s 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 }'] 290s 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 }"] 290s 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 }'] 290s 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 }"] 290s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 290s def AtomType (s,ciffile): 290s m = len( s) 290s n = 1 290s 290s if m>1 and s[1] not in '0123456789': 290s n = 2 290s 290s 290s if m>2 and s[2] in '+-': 290s n = 3 290s 290s 290s if m>3 and s[3] in '+-': 290s n = 4 290s 290s 290s AtomType = s[0:n] 290s 290s 290s return AtomType 290s 290s Set sub_subject to space_group_symop 290s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 290s def SymEquiv (c,x,ciffile): 290s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 290s 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)) 290s 290s 290s return SymEquiv 290s 290s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 290s def Symop (n,t,ciffile): 290s d = drel_runtime.drel_add(t,5) 290s 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])) 290s 290s 290s return Symop 290s 290s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 290s def Closest (v,w,ciffile): 290s d = numpy.subtract(v,w) 290s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 290s 290s Closest = list( [drel_runtime.drel_add(v,t),t]) 290s 290s 290s return Closest 290s 290s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 290s def SymLat (s,ciffile): 290s if s[0]==' ': 290s v = StarList([5,5,5]) 290s 290s else: 290s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 290s 290s SymLat = numpy.subtract(v,5) 290s 290s 290s return SymLat 290s 290s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 290s def SeitzFromJones (j,ciffile): 290s joneschrs = "123456xyz/,+- " 290s 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') 290s 290s axis = 0 290s 290s sign = 1 290s 290s inum = 0 290s 290s for i in range(0,numpy.subtract(len( j),1)+1,1): 290s c = j[i] 290s if c not in joneschrs: 290s print( 'illegal char in symmetry xyz') 290s 290s 290s if c==' ': 290s continue 290s 290s 290s if c==',': 290s axis = drel_runtime.aug_add(axis,1) 290s inum = 0 290s 290s sign = 1 290s 290s 290s elif c=='+': 290s sign = drel_runtime.drel_dot(+1,1) 290s 290s elif c=='-': 290s sign = drel_runtime.drel_dot(-1,1) 290s 290s elif c=='x': 290s s[axis,0] = sign 290s 290s elif c=='y': 290s s[axis,1] = sign 290s 290s elif c=='z': 290s s[axis,2] = sign 290s 290s else: 290s if inum==0: 290s m = int( c) 290s 290s if inum==1 and c!='/': 290s print( 'illegal num in symmetry xyz') 290s 290s 290s if inum==2: 290s n = int( c) 290s if n==5: 290s print( 'illegal translation in symmetry xyz') 290s 290s 290s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 290s 290s sign = 1 290s 290s 290s 290s inum = drel_runtime.aug_add(inum,1) 290s 290s 290s 290s 290s 290s SeitzFromJones = s 290s 290s 290s return SeitzFromJones 290s 290s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 290s def SymKey (s,ciffile): 290s if s=='.': 290s n = 1 290s 290s else: 290s n = int( s[0]) 290s 290s SymKey = n 290s 290s 290s return SymKey 290s 290s demo_dic0.1.1 is a DDLm dictionary 290s Import mode All applied to following frames 290s [] 290s Loopable cats:['diffrn_scan_simple', 'simple_data_axis', 'diffrn_scan_frame', 'diffrn_radiation', 'array_structure_list', 'simple_array_axis', 'diffrn_data_frame', 'diffrn_refln', 'goniometer_axis', 'diffrn_scan_frame_monitor', 'array_data', 'diffrn_detector_monolithic_element', 'array_element_size', 'array_structure', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'diffrn_detector_element', 'detector_axis', 'scan_array_data', 'array_structure_list_section', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'array_structure_list_axis', 'diffrn_detector', 'diffrn_scan', 'diffrn_measurement', 'axis', 'full_frame', 'diffrn_scan_axis', 'array_intensities', 'diffrn_detector_monolithic', 'diffrn_radiation_wavelength'] 290s Expansion list:{} 290s Expansion cat/obj values: {} 290s Keys for categories{'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'goniometer_axis': [['_goniometer_axis.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_data': [['_array_data.binary_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'detector_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.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_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'axis': [['_axis.id', '_axis.equipment']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 290s Doing full dictionary initialisation 290s Target id: _axis.vector[1] 290s Target id: _axis.offset 290s Target id: _array_structure_list.id 290s Target id: simple_data_axis 290s Set sub_subject to diffrn_scan 290s Set sub_subject to full_frame 290s Set sub_subject to diffrn_scan_simple 290s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 290s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 290s print('names in cat = %s' % repr(__pyallitems)) 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('names in cat -> %s' % repr(__pycitems)) 290s if len(__pycitems)==0: 290s __pydummy = ciffile['_scan_array_data.scan_id'] 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('After category creation, names in cat ->' + repr(__pycitems)) 290s 290s __loop_range1 = range(len(ciffile[__pycitems[0]])) 290s for __pi1 in __loop_range1: 290s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 290s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 290s 290s frame_key = StarList([scan_id,one_frame_id]) 290s 290s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 290s 290s maxprec = 0 290s 290s __pyallitems = {'_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.array_id', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.direction'} 290s print('names in cat = %s' % repr(__pyallitems)) 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('names in cat -> %s' % repr(__pycitems)) 290s if len(__pycitems)==0: 290s __pydummy = ciffile['_array_structure_list.array_id'] 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('After category creation, names in cat ->' + repr(__pycitems)) 290s 290s __loop_range2 = range(len(ciffile[__pycitems[0]])) 290s for __pi2 in __loop_range2: 290s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 290s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 290s precedence = ciffile["_array_structure_list.precedence"][__pi2] 290s 290s maxprec = max( StarList([maxprec,precedence])) 290s 290s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 290s print('names in cat = %s' % repr(__pyallitems)) 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('names in cat -> %s' % repr(__pycitems)) 290s if len(__pycitems)==0: 290s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('After category creation, names in cat ->' + repr(__pycitems)) 290s 290s __loop_range3 = range(len(ciffile[__pycitems[0]])) 290s for __pi3 in __loop_range3: 290s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 290s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 290s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 290s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 290s 290s 290s 290s 290s 290s 290s 290s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 290s __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')]}) 290s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 290s 290s 290s 290s 290s Target id: _diffrn_scan.frame_id_start 290s Found explicit loop category alias: ds for diffrn_scan 290s Target id: _axis.vector[3] 290s Target id: _diffrn_detector.number_of_elements 290s Found explicit loop category alias: dd for diffrn_detector 290s Target id: diffrn_scan_frame 290s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 290s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 290s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 290s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 290s 290s 290s 290s Target id: _scan_array_data.array_data 290s Found explicit loop category alias: sad for scan_array_data 290s Set sub_subject to diffrn_scan 290s Set sub_subject to diffrn_scan_frame 290s Set sub_subject to full_frame 290s Set sub_subject to array_data 290s Target id: simple_array_axis 290s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 290s seen_sets = list() 290s seen_axes = list() 290s coupled_sets = list() 290s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 290s print('names in cat = %s' % repr(__pyallitems)) 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('names in cat -> %s' % repr(__pycitems)) 290s if len(__pycitems)==0: 290s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('After category creation, names in cat ->' + repr(__pycitems)) 290s 290s __loop_range1 = range(len(ciffile[__pycitems[0]])) 290s for __pi1 in __loop_range1: 290s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 290s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 290s 290s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 290s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 290s 290s else: 290s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 290s 290s 290s 290s coupled_axes = list() 290s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 290s print('names in cat = %s' % repr(__pyallitems)) 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('names in cat -> %s' % repr(__pycitems)) 290s if len(__pycitems)==0: 290s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('After category creation, names in cat ->' + repr(__pycitems)) 290s 290s __loop_range2 = range(len(ciffile[__pycitems[0]])) 290s for __pi2 in __loop_range2: 290s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 290s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 290s 290s 290s __pyallitems = {'_axis.depends_on', '_axis.key', '_axis.type', '_axis.vector[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset', '_axis.offset[3]', '_axis.rotation', '_axis.system', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector', '_axis.id', '_axis.offset[2]', '_axis.rotation_axis', '_axis.equipment_component', '_axis.equipment', '_axis.offset_convention2'} 290s print('names in cat = %s' % repr(__pyallitems)) 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('names in cat -> %s' % repr(__pycitems)) 290s if len(__pycitems)==0: 290s __pydummy = ciffile['_axis.id'] 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('After category creation, names in cat ->' + repr(__pycitems)) 290s 290s __loop_range2 = range(len(ciffile[__pycitems[0]])) 290s for __pi2 in __loop_range2: 290s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 290s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 290s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 290s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 290s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 290s 290s 290s 290s 290s Target id: _axis.vector_convention2 290s Target id: _full_frame.id 290s Target id: _diffrn_scan_frame.key 290s Target id: _diffrn_detector_monolithic_element.key 290s Target id: array_data 290s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 290s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id'} 290s print('names in cat = %s' % repr(__pyallitems)) 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('names in cat -> %s' % repr(__pycitems)) 290s if len(__pycitems)==0: 290s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('After category creation, names in cat ->' + repr(__pycitems)) 290s 290s __loop_range2 = range(len(ciffile[__pycitems[0]])) 290s for __pi2 in __loop_range2: 290s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 290s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 290s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 290s 290s 290s 290s 290s Target id: _simple_array_axis.vector_convention2 290s Found explicit loop category alias: saa for simple_array_axis 290s Target id: _diffrn_scan.number_of_scanned_axes 290s Found explicit loop category alias: ds for diffrn_scan 290s Target id: _diffrn_scan_axis.key 290s Target id: diffrn_scan_simple_frames 290s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 290s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 290s print('names in cat = %s' % repr(__pyallitems)) 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('names in cat -> %s' % repr(__pycitems)) 290s if len(__pycitems)==0: 290s __pydummy = ciffile['_scan_array_data.scan_id'] 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('After category creation, names in cat ->' + repr(__pycitems)) 290s 290s __loop_range1 = range(len(ciffile[__pycitems[0]])) 290s for __pi1 in __loop_range1: 290s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 290s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 290s __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)]]}) 290s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 290s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 290s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 290s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 290s __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))])]}) 290s 290s 290s 290s 290s Target id: _axis.vector[2] 290s Target id: scan_array_data 290s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 290s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 290s print('names in cat = %s' % repr(__pyallitems)) 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('names in cat -> %s' % repr(__pycitems)) 290s if len(__pycitems)==0: 290s __pydummy = ciffile['_'] 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('After category creation, names in cat ->' + repr(__pycitems)) 290s 290s __loop_range1 = range(len(ciffile[__pycitems[0]])) 290s for __pi1 in __loop_range1: 290s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 290s 290s 290s 290s Target id: _diffrn_data_frame.detector_element_key 290s Target id: _diffrn_data_frame.key 290s Found explicit loop category alias: ddf for diffrn_data_frame 290s Target id: _diffrn_scan_simple_frames.id 290s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 290s Target id: _simple_array_axis.offset_convention2 290s Found explicit loop category alias: saa for simple_array_axis 290s Target id: _axis.vector 290s Target id: _diffrn_scan_simple.axis_id 290s Found explicit loop category alias: dss for diffrn_scan_simple 290s Target id: _full_frame.frame_id 290s Target id: _axis.key 290s Target id: _full_frame.scan_id 290s Target id: _array_structure_list_axis.id 290s Target id: _diffrn_scan.number_of_detectors 290s Target id: _diffrn_detector_element.key 290s Target id: _axis.offset_convention2 290s All recursive calls will set allow_defaults to False 290s Recursion watch: call stack: ['_axis.key'] 290s Aliases for _axis.key: [] 290s **Now populating category axis from pulled-back category ['goniometer_axis', 'detector_axis'] 290s Source dataname set: {'vector', 'id', 'offset', 'type'} 290s Target dataname set: {'offset_2', 'rotation', 'vector_2', 'equipment', 'vector', 'offset_1', 'offset_3', 'offset', 'depends_on', 'vector_convention2', 'id', 'system', 'offset_convention2', 'vector_1', 'rotation_axis', 'key', 'equipment_component', 'vector_3', 'type'} 290s Projecting through following datanames from goniometer_axis to axis{'offset', 'type', 'vector'} 290s _goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']] 290s _goniometer_axis.type: is_value False provide_value False value ['rotation'] 290s _goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']] 290s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 290s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 290s Source dataname set: {'vector', 'offset', 'id', 'vector_convention2', 'type'} 290s Target dataname set: {'offset_2', 'rotation', 'vector_2', 'equipment', 'vector', 'offset_1', 'offset_3', 'offset', 'depends_on', 'vector_convention2', 'id', 'system', 'offset_convention2', 'vector_1', 'rotation_axis', 'key', 'equipment_component', 'vector_3', 'type'} 290s Projecting through following datanames from detector_axis to axis{'vector', 'offset', 'vector_convention2', 'type'} 290s _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']] 290s _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']] 290s Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2'] 290s Aliases for _detector_axis.vector_convention2: [] 290s Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False 290s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 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 Reverse filter: Updating _axis.vector: was [['1', '0', '0']] 290s Reverse filter: Updating _axis.offset: was [['0', '0', '0']] 290s Reverse filter: Updating _axis.type: was ['rotation'] 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 Now storing {'_axis.key': [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} 290s Adding _axis.key, found pre-existing names: [] 290s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 290s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 290s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 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: ['_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']} 290s Adding _axis.offset, found pre-existing names: ['_axis.key'] 290s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 290s _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '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: ['_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.offset']} 290s Adding _axis.type, found pre-existing names: ['_axis.offset', '_axis.key'] 290s _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 290s _axis.type: is_value False provide_value False value ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 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: ['_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.offset', '_axis.type']} 290s Adding _axis.vector, found pre-existing names: ['_axis.offset', '_axis.key', '_axis.type'] 290s _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 290s _axis.vector: is_value False provide_value False value [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 291s 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.offset', '_axis.type', '_axis.vector']}. 291s Adding _axis.equipment, found pre-existing names: ['_axis.offset', '_axis.vector', '_axis.key', '_axis.type'] 291s _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 291s _axis.equipment: is_value False provide_value False value ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 291s 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.offset', '_axis.type', '_axis.vector', '_axis.equipment']} 291s Fixing item order for ['_axis.key'] 291s **Tried pullbacks, obtained for axis {'_axis.key': [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} 291s Set _axis.key to derived value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 291s q ends up as:[['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 291s CIF_CORE3.0.06 is a DDLm dictionary 291s Import mode All applied to following frames 292s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 292s TEMPL_ATTR1.4.08 is a DDLm dictionary 292s Import mode All applied to following frames 292s [] 292s Loopable cats:[] 292s Expansion list:{} 292s Expansion cat/obj values: {} 292s Keys for categories{} 292s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 292s COM_VAL1.4.05 is a DDLm dictionary 292s Import mode All applied to following frames 292s [] 292s Loopable cats:[] 292s Expansion list:{} 292s Expansion cat/obj values: {} 292s Keys for categories{} 292s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 292s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 292s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 292s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 292s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 292s Doing full dictionary initialisation 292s Target id: _exptl_crystal.colour 292s Target id: _atom_sites_cartn_transform.vector 292s Target id: _refln.f_squared_meas_su 292s Target id: _cell.convert_uiso_to_uij 292s Found explicit loop category alias: c for cell 292s Target id: _refln.b_calc 292s Target id: _diffrn_reflns_transf_matrix.tij 292s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 292s Target id: _atom_site.tensor_beta 292s Found explicit loop category alias: a for atom_site 292s Target id: _atom_type_scat.dispersion_real 292s Found explicit loop category alias: q for atom_type_scat 292s Target id: _cell.reciprocal_angle_beta 292s Found explicit loop category alias: c for cell 292s Target id: _refln.f_calc 292s Target id: _diffrn_orient_matrix.ubij 292s Found explicit loop category alias: o for diffrn_orient_matrix 292s Target id: _display_colour.rgb 292s Found explicit loop category alias: c for display_colour 292s Target id: _atom_sites_fract_transform.matrix 292s Found explicit loop category alias: a for atom_sites_fract_transform 292s Target id: _reflns_shell.d_res_limits 292s Found explicit loop category alias: s for reflns_shell 292s Target id: _atom_sites_cartn_transform.mat_33 292s Target id: _cell.reciprocal_length_a 292s Target id: _model_site.radius_contact 292s Found explicit loop category alias: m for model_site 292s Found category used as item tag: subscribing 292s Set sub_subject to atom_type 292s Target id: _exptl_crystal.f_000 292s Target id: geom_bond 292s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 292s dmin = ciffile['_geom.bond_distance_min'] 292s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 292s print('names in cat = %s' % repr(__pyallitems)) 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('names in cat -> %s' % repr(__pycitems)) 292s if len(__pycitems)==0: 292s __pydummy = ciffile['_model_site.label'] 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('After category creation, names in cat ->' + repr(__pycitems)) 292s 292s __loop_range1 = range(len(ciffile[__pycitems[0]])) 292s for i in __loop_range1: 292s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 292s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 292s print('names in cat = %s' % repr(__pyallitems)) 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('names in cat -> %s' % repr(__pycitems)) 292s if len(__pycitems)==0: 292s __pydummy = ciffile['_model_site.label'] 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('After category creation, names in cat ->' + repr(__pycitems)) 292s 292s __loop_range2 = range(len(ciffile[__pycitems[0]])) 292s for j in __loop_range2: 292s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 292s continue 292s 292s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 292s 292s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 292s continue 292s 292s 292s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 292s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 292s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 292s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 292s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 292s 292s 292s 292s 292s 292s 292s Target id: _space_group_symop.id 292s Target id: _refln.f_meas_su 292s Target id: _reflns.limit_max 292s Found explicit loop category alias: t for reflns 292s Target id: _geom_hbond.angle_dha 292s Found explicit loop category alias: a for geom_hbond 292s Found category used as item tag: subscribing 292s Set sub_subject to atom_site 292s Target id: _refln.phase_calc 292s Target id: model_site 292s Found category used as item tag: subscribing 292s Set sub_subject to atom_type 292s Found category used as item tag: subscribing 292s Set sub_subject to atom_type 292s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 292s atomlist = list() 292s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 292s print('names in cat = %s' % repr(__pyallitems)) 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('names in cat -> %s' % repr(__pycitems)) 292s if len(__pycitems)==0: 292s __pydummy = ciffile['_atom_site.label'] 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('After category creation, names in cat ->' + repr(__pycitems)) 292s 292s __loop_range1 = range(len(ciffile[__pycitems[0]])) 292s for __pi1 in __loop_range1: 292s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 292s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 292s 292s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 292s 292s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 292s 292s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 292s 292s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 292s 292s 292s molelist = list() 292s dmin = ciffile['_geom.bond_distance_min'] 292s m = 0 292s n = 0 292s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 292s if m1!=0: 292s continue 292s 292s m = drel_runtime.aug_add(m,1) 292s 292s n = drel_runtime.aug_add(n,1) 292s 292s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 292s 292s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 292s 292s while True: 292s connect = "no" 292s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 292s if m2!=m: 292s continue 292s 292s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 292s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 292s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 292s print('names in cat = %s' % repr(__pyallitems)) 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('names in cat -> %s' % repr(__pycitems)) 292s if len(__pycitems)==0: 292s __pydummy = ciffile['_space_group_symop.id'] 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('After category creation, names in cat ->' + repr(__pycitems)) 292s 292s __loop_range2 = range(len(ciffile[__pycitems[0]])) 292s for ns in __loop_range2: 292s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 292s bxyz,tran = Closest( axyz,a2,ciffile) 292s 292s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 292s 292s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 292s 292s if d>dmin and d", 'SyntaxError()') 292s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 292s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 292s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 292s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 292s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 292s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 292s tok = call_errorfunc(self.errorfunc, errtoken, self) 292s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 292s r = errorfunc(token) 292s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 292s raise SyntaxError 292s None 292s Target id: _space_group.crystal_system 292s Target id: _reflns.limit_min 292s Found explicit loop category alias: t for reflns 292s Target id: _space_group_symop.rt 292s Target id: _refine_diff.density_min 292s Target id: _model_site.radius_bond 292s Found explicit loop category alias: m for model_site 292s Found category used as item tag: subscribing 292s Set sub_subject to atom_type 292s Target id: _refine_diff.density_max 292s Target id: _atom_type.radius_contact 292s Target id: _diffrn_refln.hkl 292s Found explicit loop category alias: a for diffrn_refln 292s Target id: _cell.reciprocal_length_b 292s Target id: _cell.reciprocal_length_c 292s Target id: _diffrn_reflns.limit_min 292s Found explicit loop category alias: t for diffrn_reflns 292s Target id: _cell.orthogonal_matrix 292s Found explicit loop category alias: c for cell 292s Target id: _refln.hkl 292s Found explicit loop category alias: r for refln 292s Target id: _space_group_symop.r 292s Target id: _atom_type.key 292s Target id: _refln.a_calc 292s Target id: _refln.b_meas 292s Target id: _cell.volume 292s Found explicit loop category alias: c for cell 292s Target id: _geom_hbond.distance_da 292s Found explicit loop category alias: g for geom_hbond 292s Found category used as item tag: subscribing 292s Set sub_subject to atom_site 292s Found category used as item tag: subscribing 292s Set sub_subject to atom_site 292s Target id: _cell.reciprocal_vector_c 292s Found explicit loop category alias: c for cell 292s Target id: _diffrn_orient_refln.hkl 292s Found explicit loop category alias: a for diffrn_orient_refln 292s Target id: _cell.convert_uij_to_betaij 292s Found explicit loop category alias: c for cell 292s Target id: _refln.f_squared_calc 292s Target id: _atom_sites_cartn_transform.mat_12 292s Target id: _refln.f_squared_meas 292s Target id: _cell.reciprocal_vector_a 292s Found explicit loop category alias: c for cell 292s Target id: _geom_hbond.distance_ha 292s Found explicit loop category alias: g for geom_hbond 292s Found category used as item tag: subscribing 292s Set sub_subject to atom_site 292s Found category used as item tag: subscribing 292s Set sub_subject to atom_site 292s Target id: _cell.atomic_mass 292s Target id: _atom_sites_cartn_transform.mat_21 292s Target id: _atom_sites_cartn_transform.matrix 292s Target id: _atom_site.cartn_xyz 292s Found explicit loop category alias: a for atom_site 292s Target id: _refln.f_complex 292s Found explicit loop category alias: r for refln 292s Found category used as item tag: subscribing 292s Set sub_subject to atom_type_scat 292s Target id: _refln.f_meas 292s Target id: _cell.vector_b 292s Target id: _atom_sites_fract_transform.vector 292s Found explicit loop category alias: t for atom_sites_fract_transform 292s Target id: _refln.intensity_calc 292s Target id: _cell.reciprocal_vector_b 292s Found explicit loop category alias: c for cell 292s Target id: _refln.sin_theta_over_lambda 292s Found explicit loop category alias: r for refln 292s Target id: _exptl_crystal_face.hkl 292s Found explicit loop category alias: f for exptl_crystal_face 292s Target id: _refln.a_meas 292s Target id: _diffrn_standard_refln.hkl 292s Found explicit loop category alias: d for diffrn_standard_refln 292s Target id: _cell.vector_c 292s Target id: _cell.metric_tensor 292s Found explicit loop category alias: c for cell 292s Target id: geom_contact 292s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 292s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 292s print('names in cat = %s' % repr(__pyallitems)) 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('names in cat -> %s' % repr(__pycitems)) 292s if len(__pycitems)==0: 292s __pydummy = ciffile['_model_site.label'] 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('After category creation, names in cat ->' + repr(__pycitems)) 292s 292s __loop_range1 = range(len(ciffile[__pycitems[0]])) 292s for __pi1 in __loop_range1: 292s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 292s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 292s 292s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 292s print('names in cat = %s' % repr(__pyallitems)) 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('names in cat -> %s' % repr(__pycitems)) 292s if len(__pycitems)==0: 292s __pydummy = ciffile['_model_site.label'] 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('After category creation, names in cat ->' + repr(__pycitems)) 292s 292s __loop_range2 = range(len(ciffile[__pycitems[0]])) 292s for __pi2 in __loop_range2: 292s if ciffile["_model_site.symop"][__pi2]!='1_555': 292s continue 292s 292s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 292s 292s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 292s 292s label = ciffile["_model_site.label"][__pi2] 292s 292s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 292s print('names in cat = %s' % repr(__pyallitems)) 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('names in cat -> %s' % repr(__pycitems)) 292s if len(__pycitems)==0: 292s __pydummy = ciffile['_space_group_symop.id'] 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('After category creation, names in cat ->' + repr(__pycitems)) 292s 292s __loop_range3 = range(len(ciffile[__pycitems[0]])) 292s for ns in __loop_range3: 292s 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]) 292s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 292s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 292s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 292s tran = list( StarList([i,j,k])) 292s bxyz = drel_runtime.drel_add(axyz,tran) 292s 292s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 292s 292s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 292s 292s if dradc: 292s continue 292s 292s 292s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 292s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 292s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 292s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 292s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 292s 292s 292s 292s 292s 292s 292s 292s 292s 292s 292s 292s 292s Target id: _atom_sites_cartn_transform.mat_13 292s Target id: _atom_type.number_in_cell 292s Found explicit loop category alias: t for atom_type 292s Target id: _model_site.adp_eigen_system 292s Target id: _atom_site_aniso.matrix_u 292s Found explicit loop category alias: a for atom_site_aniso 292s Target id: _space_group_symop.seitz_matrix 292s Target id: _cell.reciprocal_metric_tensor 292s Found explicit loop category alias: c for cell 292s Target id: _model_site.adp_matrix_beta 292s Found explicit loop category alias: m for model_site 292s Set sub_subject to atom_site 292s Set sub_subject to space_group_symop 292s Target id: _cell.vector_a 292s Target id: _cell_measurement_refln.hkl 292s Found explicit loop category alias: c for cell_measurement_refln 292s Target id: _atom_type_scat.dispersion 292s Found explicit loop category alias: s for atom_type_scat 292s Target id: _diffrn_reflns.limit_max 292s Found explicit loop category alias: t for diffrn_reflns 292s Target id: _atom_type_scat.cromer_mann_coeffs 292s Found explicit loop category alias: t for atom_type_scat 292s Target id: _atom_sites_cartn_transform.mat_31 292s Target id: _geom_angle.value 292s Found explicit loop category alias: a for geom_angle 292s Found category used as item tag: subscribing 292s Set sub_subject to atom_site 292s Target id: _atom_sites_cartn_transform.mat_32 292s Target id: _refine_ls.f_calc_precision 292s Target id: _refln.form_factor_table 292s Found explicit loop category alias: r for refln 292s Target id: _cell.reciprocal_angle_gamma 292s Found explicit loop category alias: c for cell 292s Target id: _refine_ls.r_factor_all 292s Target id: _model_site.type_symbol 292s Target id: _model_site.cartn_xyz 292s Found explicit loop category alias: m for model_site 292s Target id: _atom_site_aniso.type_symbol 292s Target id: _geom_contact.distance 292s Found explicit loop category alias: c for geom_contact 292s Found category used as item tag: subscribing 292s Set sub_subject to atom_site 292s Target id: _model_site.fract_xyz 292s Found explicit loop category alias: m for model_site 292s Found category used as item tag: subscribing 292s Set sub_subject to atom_site 292s Target id: geom_angle 292s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 292s dmin = ciffile['_geom.bond_distance_min'] 292s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 292s print('names in cat = %s' % repr(__pyallitems)) 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('names in cat -> %s' % repr(__pycitems)) 292s if len(__pycitems)==0: 292s __pydummy = ciffile['_model_site.label'] 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('After category creation, names in cat ->' + repr(__pycitems)) 292s 292s __loop_range1 = range(len(ciffile[__pycitems[0]])) 292s for i in __loop_range1: 292s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 292s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 292s print('names in cat = %s' % repr(__pyallitems)) 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('names in cat -> %s' % repr(__pycitems)) 292s if len(__pycitems)==0: 292s __pydummy = ciffile['_model_site.label'] 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('After category creation, names in cat ->' + repr(__pycitems)) 292s 292s __loop_range2 = range(len(ciffile[__pycitems[0]])) 292s for j in __loop_range2: 292s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 292s continue 292s 292s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 292s 292s d1 = numpy.linalg.norm( v1) 292s 292s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 292s continue 292s 292s 292s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 292s 292s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 292s print('names in cat = %s' % repr(__pyallitems)) 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('names in cat -> %s' % repr(__pycitems)) 292s if len(__pycitems)==0: 292s __pydummy = ciffile['_model_site.label'] 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('After category creation, names in cat ->' + repr(__pycitems)) 292s 292s __loop_range3 = range(len(ciffile[__pycitems[0]])) 292s __loop_range3 = [a for a in __loop_range3 if a > j] 292s for k in __loop_range3: 292s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 292s continue 292s 292s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 292s 292s d2 = numpy.linalg.norm( v2) 292s 292s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 292s continue 292s 292s 292s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 292s 292s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 292s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 292s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 292s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 292s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 292s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 292s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 292s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 292s 292s 292s 292s 292s 292s 292s 292s 292s Target id: _exptl_crystal.density_diffrn 292s Target id: _geom_bond.distance 292s Found explicit loop category alias: b for geom_bond 292s Found category used as item tag: subscribing 292s Set sub_subject to atom_site 292s Target id: _atom_site.type_symbol 292s Target id: _space_group_symop.t 292s Target id: _atom_type_scat.dispersion_imag 292s Found explicit loop category alias: q for atom_type_scat 292s Target id: _cell.reciprocal_orthogonal_matrix 292s Target id: atom_type 292s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 292s typelist = list() 292s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 292s print('names in cat = %s' % repr(__pyallitems)) 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('names in cat -> %s' % repr(__pycitems)) 292s if len(__pycitems)==0: 292s __pydummy = ciffile['_atom_site.label'] 292s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 292s print('After category creation, names in cat ->' + repr(__pycitems)) 292s 292s __loop_range1 = range(len(ciffile[__pycitems[0]])) 292s for __pi1 in __loop_range1: 292s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 292s if type not in typelist: 292s typelist = drel_runtime.aug_append(typelist,type) 292s 292s 292s 292s for type in copy(typelist): 292s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 292s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 292s 292s 293s 293s Target id: _atom_sites_cartn_transform.mat_11 293s Target id: _geom_hbond.distance_dh 293s Found explicit loop category alias: g for geom_hbond 293s Found category used as item tag: subscribing 293s Set sub_subject to atom_site 293s Found category used as item tag: subscribing 293s Set sub_subject to atom_site 293s Target id: _atom_site_aniso.matrix_b 293s Found explicit loop category alias: a for atom_site_aniso 293s Target id: _space_group.multiplicity 293s Target id: _atom_sites_cartn_transform.mat_22 293s Target id: _cell.reciprocal_angle_alpha 293s Found explicit loop category alias: c for cell 293s Target id: _refln.d_spacing 293s 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 }"] 293s 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 }'] 293s 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 }"] 293s 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 }'] 293s 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 }"] 293s 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 }'] 293s 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 }"] 293s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 293s def AtomType (s,ciffile): 293s m = len( s) 293s n = 1 293s 293s if m>1 and s[1] not in '0123456789': 293s n = 2 293s 293s 293s if m>2 and s[2] in '+-': 293s n = 3 293s 293s 293s if m>3 and s[3] in '+-': 293s n = 4 293s 293s 293s AtomType = s[0:n] 293s 293s 293s return AtomType 293s 293s Set sub_subject to space_group_symop 293s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 293s def SymEquiv (c,x,ciffile): 293s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 293s 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)) 293s 293s 293s return SymEquiv 293s 293s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 293s def Symop (n,t,ciffile): 293s d = drel_runtime.drel_add(t,5) 293s 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])) 293s 293s 293s return Symop 293s 293s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 293s def Closest (v,w,ciffile): 293s d = numpy.subtract(v,w) 293s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 293s 293s Closest = list( [drel_runtime.drel_add(v,t),t]) 293s 293s 293s return Closest 293s 293s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 293s def SymLat (s,ciffile): 293s if s[0]==' ': 293s v = StarList([5,5,5]) 293s 293s else: 293s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 293s 293s SymLat = numpy.subtract(v,5) 293s 293s 293s return SymLat 293s 293s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 293s def SeitzFromJones (j,ciffile): 293s joneschrs = "123456xyz/,+- " 293s 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') 293s 293s axis = 0 293s 293s sign = 1 293s 293s inum = 0 293s 293s for i in range(0,numpy.subtract(len( j),1)+1,1): 293s c = j[i] 293s if c not in joneschrs: 293s print( 'illegal char in symmetry xyz') 293s 293s 293s if c==' ': 293s continue 293s 293s 293s if c==',': 293s axis = drel_runtime.aug_add(axis,1) 293s inum = 0 293s 293s sign = 1 293s 293s 293s elif c=='+': 293s sign = drel_runtime.drel_dot(+1,1) 293s 293s elif c=='-': 293s sign = drel_runtime.drel_dot(-1,1) 293s 293s elif c=='x': 293s s[axis,0] = sign 293s 293s elif c=='y': 293s s[axis,1] = sign 293s 293s elif c=='z': 293s s[axis,2] = sign 293s 293s else: 293s if inum==0: 293s m = int( c) 293s 293s if inum==1 and c!='/': 293s print( 'illegal num in symmetry xyz') 293s 293s 293s if inum==2: 293s n = int( c) 293s if n==5: 293s print( 'illegal translation in symmetry xyz') 293s 293s 293s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 293s 293s sign = 1 293s 293s 293s 293s inum = drel_runtime.aug_add(inum,1) 293s 293s 293s 293s 293s 293s SeitzFromJones = s 293s 293s 293s return SeitzFromJones 293s 293s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 293s def SymKey (s,ciffile): 293s if s=='.': 293s n = 1 293s 293s else: 293s n = int( s[0]) 293s 293s SymKey = n 293s 293s 293s return SymKey 293s 293s demo_dic0.1.1 is a DDLm dictionary 293s Import mode All applied to following frames 293s [] 293s Loopable cats:['diffrn_scan_simple', 'simple_data_axis', 'diffrn_scan_frame', 'diffrn_radiation', 'array_structure_list', 'simple_array_axis', 'diffrn_data_frame', 'diffrn_refln', 'goniometer_axis', 'diffrn_scan_frame_monitor', 'array_data', 'diffrn_detector_monolithic_element', 'array_element_size', 'array_structure', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'diffrn_detector_element', 'detector_axis', 'scan_array_data', 'array_structure_list_section', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'array_structure_list_axis', 'diffrn_detector', 'diffrn_scan', 'diffrn_measurement', 'axis', 'full_frame', 'diffrn_scan_axis', 'array_intensities', 'diffrn_detector_monolithic', 'diffrn_radiation_wavelength'] 293s Expansion list:{} 293s Expansion cat/obj values: {} 293s Keys for categories{'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'goniometer_axis': [['_goniometer_axis.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_data': [['_array_data.binary_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'detector_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.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_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'axis': [['_axis.id', '_axis.equipment']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 293s Doing full dictionary initialisation 293s Target id: _axis.vector[1] 293s Target id: _axis.offset 293s Target id: _array_structure_list.id 293s Target id: simple_data_axis 293s Set sub_subject to diffrn_scan 293s Set sub_subject to full_frame 293s Set sub_subject to diffrn_scan_simple 293s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 293s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 293s print('names in cat = %s' % repr(__pyallitems)) 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('names in cat -> %s' % repr(__pycitems)) 293s if len(__pycitems)==0: 293s __pydummy = ciffile['_scan_array_data.scan_id'] 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('After category creation, names in cat ->' + repr(__pycitems)) 293s 293s __loop_range1 = range(len(ciffile[__pycitems[0]])) 293s for __pi1 in __loop_range1: 293s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 293s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 293s 293s frame_key = StarList([scan_id,one_frame_id]) 293s 293s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 293s 293s maxprec = 0 293s 293s __pyallitems = {'_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.array_id', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.direction'} 293s print('names in cat = %s' % repr(__pyallitems)) 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('names in cat -> %s' % repr(__pycitems)) 293s if len(__pycitems)==0: 293s __pydummy = ciffile['_array_structure_list.array_id'] 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('After category creation, names in cat ->' + repr(__pycitems)) 293s 293s __loop_range2 = range(len(ciffile[__pycitems[0]])) 293s for __pi2 in __loop_range2: 293s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 293s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 293s precedence = ciffile["_array_structure_list.precedence"][__pi2] 293s 293s maxprec = max( StarList([maxprec,precedence])) 293s 293s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 293s print('names in cat = %s' % repr(__pyallitems)) 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('names in cat -> %s' % repr(__pycitems)) 293s if len(__pycitems)==0: 293s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('After category creation, names in cat ->' + repr(__pycitems)) 293s 293s __loop_range3 = range(len(ciffile[__pycitems[0]])) 293s for __pi3 in __loop_range3: 293s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 293s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 293s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 293s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 293s 293s 293s 293s 293s 293s 293s 293s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 293s __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')]}) 293s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 293s 293s 293s 293s 293s Target id: _diffrn_scan.frame_id_start 293s Found explicit loop category alias: ds for diffrn_scan 293s Target id: _axis.vector[3] 293s Target id: _diffrn_detector.number_of_elements 293s Found explicit loop category alias: dd for diffrn_detector 293s Target id: diffrn_scan_frame 293s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 293s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 293s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 293s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 293s 293s 293s 293s Target id: _scan_array_data.array_data 293s Found explicit loop category alias: sad for scan_array_data 293s Set sub_subject to diffrn_scan 293s Set sub_subject to diffrn_scan_frame 293s Set sub_subject to full_frame 293s Set sub_subject to array_data 293s Target id: simple_array_axis 293s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 293s seen_sets = list() 293s seen_axes = list() 293s coupled_sets = list() 293s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 293s print('names in cat = %s' % repr(__pyallitems)) 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('names in cat -> %s' % repr(__pycitems)) 293s if len(__pycitems)==0: 293s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('After category creation, names in cat ->' + repr(__pycitems)) 293s 293s __loop_range1 = range(len(ciffile[__pycitems[0]])) 293s for __pi1 in __loop_range1: 293s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 293s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 293s 293s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 293s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 293s 293s else: 293s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 293s 293s 293s 293s coupled_axes = list() 293s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 293s print('names in cat = %s' % repr(__pyallitems)) 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('names in cat -> %s' % repr(__pycitems)) 293s if len(__pycitems)==0: 293s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('After category creation, names in cat ->' + repr(__pycitems)) 293s 293s __loop_range2 = range(len(ciffile[__pycitems[0]])) 293s for __pi2 in __loop_range2: 293s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 293s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 293s 293s 293s __pyallitems = {'_axis.depends_on', '_axis.key', '_axis.type', '_axis.vector[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset', '_axis.offset[3]', '_axis.rotation', '_axis.system', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector', '_axis.id', '_axis.offset[2]', '_axis.rotation_axis', '_axis.equipment_component', '_axis.equipment', '_axis.offset_convention2'} 293s print('names in cat = %s' % repr(__pyallitems)) 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('names in cat -> %s' % repr(__pycitems)) 293s if len(__pycitems)==0: 293s __pydummy = ciffile['_axis.id'] 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('After category creation, names in cat ->' + repr(__pycitems)) 293s 293s __loop_range2 = range(len(ciffile[__pycitems[0]])) 293s for __pi2 in __loop_range2: 293s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 293s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 293s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 293s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 293s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 293s 293s 293s 293s 293s Target id: _axis.vector_convention2 293s Target id: _full_frame.id 293s Target id: _diffrn_scan_frame.key 293s Target id: _diffrn_detector_monolithic_element.key 293s Target id: array_data 293s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 293s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id'} 293s print('names in cat = %s' % repr(__pyallitems)) 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('names in cat -> %s' % repr(__pycitems)) 293s if len(__pycitems)==0: 293s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('After category creation, names in cat ->' + repr(__pycitems)) 293s 293s __loop_range2 = range(len(ciffile[__pycitems[0]])) 293s for __pi2 in __loop_range2: 293s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 293s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 293s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 293s 293s 293s 293s 293s Target id: _simple_array_axis.vector_convention2 293s Found explicit loop category alias: saa for simple_array_axis 293s Target id: _diffrn_scan.number_of_scanned_axes 293s Found explicit loop category alias: ds for diffrn_scan 293s Target id: _diffrn_scan_axis.key 293s Target id: diffrn_scan_simple_frames 293s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 293s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 293s print('names in cat = %s' % repr(__pyallitems)) 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('names in cat -> %s' % repr(__pycitems)) 293s if len(__pycitems)==0: 293s __pydummy = ciffile['_scan_array_data.scan_id'] 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('After category creation, names in cat ->' + repr(__pycitems)) 293s 293s __loop_range1 = range(len(ciffile[__pycitems[0]])) 293s for __pi1 in __loop_range1: 293s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 293s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 293s __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)]]}) 293s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 293s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 293s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 293s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 293s __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))])]}) 293s 293s 293s 293s 293s Target id: _axis.vector[2] 293s Target id: scan_array_data 293s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 293s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 293s print('names in cat = %s' % repr(__pyallitems)) 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('names in cat -> %s' % repr(__pycitems)) 293s if len(__pycitems)==0: 293s __pydummy = ciffile['_'] 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('After category creation, names in cat ->' + repr(__pycitems)) 293s 293s __loop_range1 = range(len(ciffile[__pycitems[0]])) 293s for __pi1 in __loop_range1: 293s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 293s 293s 293s 293s Target id: _diffrn_data_frame.detector_element_key 293s Target id: _diffrn_data_frame.key 293s Found explicit loop category alias: ddf for diffrn_data_frame 293s Target id: _diffrn_scan_simple_frames.id 293s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 293s Target id: _simple_array_axis.offset_convention2 293s Found explicit loop category alias: saa for simple_array_axis 293s Target id: _axis.vector 293s Target id: _diffrn_scan_simple.axis_id 293s Found explicit loop category alias: dss for diffrn_scan_simple 293s Target id: _full_frame.frame_id 293s Target id: _axis.key 293s Target id: _full_frame.scan_id 293s Target id: _array_structure_list_axis.id 293s Target id: _diffrn_scan.number_of_detectors 293s Target id: _diffrn_detector_element.key 293s Target id: _axis.offset_convention2 293s All recursive calls will set allow_defaults to False 293s Recursion watch: call stack: ['_diffrn_data_frame.key'] 293s Aliases for _diffrn_data_frame.key: [] 293s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 293s Using _full_frame.id to populate _diffrn_data_frame.key 293s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 293s Source dataname set: {'binary_id', 'detector_element_key', 'scan_id', 'detector_element_id', 'frame_id', 'id', 'array_id'} 293s Target dataname set: {'center_fast', 'binary_id', 'detector_element_key', 'scan_id', 'detector_element_id', 'key', 'detector_id', 'array_section_id', 'id', 'array_id', 'center_slow', 'details', 'center_units'} 293s Projecting through following datanames from full_frame to diffrn_data_frame{'binary_id', 'scan_id', 'detector_element_id', 'array_id'} 293s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 293s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 293s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 293s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 293s 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.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']} 293s Adding _diffrn_data_frame.key, found pre-existing names: [] 293s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 293s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 293s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 293s 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']} 293s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key'] 293s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 293s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 293s 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']} 293s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.binary_id', '_diffrn_data_frame.key'] 293s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 293s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 293s 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']} 293s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.binary_id', '_diffrn_data_frame.key', '_diffrn_data_frame.scan_id'] 293s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 293s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 293s 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.detector_element_id']} 293s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.key', '_diffrn_data_frame.scan_id'] 293s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 293s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 295s 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.detector_element_id', '_diffrn_data_frame.array_id']}. 295s Fixing item order for ['_diffrn_data_frame.key'] 295s **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.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']} 295s Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 295s CIF_CORE3.0.06 is a DDLm dictionary 295s Import mode All applied to following frames 295s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 295s TEMPL_ATTR1.4.08 is a DDLm dictionary 295s Import mode All applied to following frames 295s [] 295s Loopable cats:[] 295s Expansion list:{} 295s Expansion cat/obj values: {} 295s Keys for categories{} 295s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 295s COM_VAL1.4.05 is a DDLm dictionary 295s Import mode All applied to following frames 295s [] 295s Loopable cats:[] 295s Expansion list:{} 295s Expansion cat/obj values: {} 295s Keys for categories{} 295s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 296s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 296s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 296s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 296s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 296s Doing full dictionary initialisation 296s Target id: _exptl_crystal.colour 296s Target id: _atom_sites_cartn_transform.vector 296s Target id: _refln.f_squared_meas_su 296s Target id: _cell.convert_uiso_to_uij 296s Found explicit loop category alias: c for cell 296s Target id: _refln.b_calc 296s Target id: _diffrn_reflns_transf_matrix.tij 296s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 296s Target id: _atom_site.tensor_beta 296s Found explicit loop category alias: a for atom_site 296s Target id: _atom_type_scat.dispersion_real 296s Found explicit loop category alias: q for atom_type_scat 296s Target id: _cell.reciprocal_angle_beta 296s Found explicit loop category alias: c for cell 296s Target id: _refln.f_calc 296s Target id: _diffrn_orient_matrix.ubij 296s Found explicit loop category alias: o for diffrn_orient_matrix 296s Target id: _display_colour.rgb 296s Found explicit loop category alias: c for display_colour 296s Target id: _atom_sites_fract_transform.matrix 296s Found explicit loop category alias: a for atom_sites_fract_transform 296s Target id: _reflns_shell.d_res_limits 296s Found explicit loop category alias: s for reflns_shell 296s Target id: _atom_sites_cartn_transform.mat_33 296s Target id: _cell.reciprocal_length_a 296s Target id: _model_site.radius_contact 296s Found explicit loop category alias: m for model_site 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_type 296s Target id: _exptl_crystal.f_000 296s Target id: geom_bond 296s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 296s dmin = ciffile['_geom.bond_distance_min'] 296s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_model_site.label'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range1 = range(len(ciffile[__pycitems[0]])) 296s for i in __loop_range1: 296s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 296s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_model_site.label'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range2 = range(len(ciffile[__pycitems[0]])) 296s for j in __loop_range2: 296s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 296s continue 296s 296s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 296s 296s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 296s continue 296s 296s 296s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 296s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 296s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 296s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 296s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 296s 296s 296s 296s 296s 296s 296s Target id: _space_group_symop.id 296s Target id: _refln.f_meas_su 296s Target id: _reflns.limit_max 296s Found explicit loop category alias: t for reflns 296s Target id: _geom_hbond.angle_dha 296s Found explicit loop category alias: a for geom_hbond 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_site 296s Target id: _refln.phase_calc 296s Target id: model_site 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_type 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_type 296s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 296s atomlist = list() 296s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_atom_site.label'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range1 = range(len(ciffile[__pycitems[0]])) 296s for __pi1 in __loop_range1: 296s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 296s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 296s 296s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 296s 296s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 296s 296s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 296s 296s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 296s 296s 296s molelist = list() 296s dmin = ciffile['_geom.bond_distance_min'] 296s m = 0 296s n = 0 296s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 296s if m1!=0: 296s continue 296s 296s m = drel_runtime.aug_add(m,1) 296s 296s n = drel_runtime.aug_add(n,1) 296s 296s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 296s 296s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 296s 296s while True: 296s connect = "no" 296s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 296s if m2!=m: 296s continue 296s 296s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 296s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 296s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_space_group_symop.id'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range2 = range(len(ciffile[__pycitems[0]])) 296s for ns in __loop_range2: 296s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 296s bxyz,tran = Closest( axyz,a2,ciffile) 296s 296s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 296s 296s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 296s 296s if d>dmin and d", 'SyntaxError()') 296s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 296s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 296s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 296s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 296s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 296s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 296s tok = call_errorfunc(self.errorfunc, errtoken, self) 296s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 296s r = errorfunc(token) 296s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 296s raise SyntaxError 296s None 296s Target id: _space_group.crystal_system 296s Target id: _reflns.limit_min 296s Found explicit loop category alias: t for reflns 296s Target id: _space_group_symop.rt 296s Target id: _refine_diff.density_min 296s Target id: _model_site.radius_bond 296s Found explicit loop category alias: m for model_site 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_type 296s Target id: _refine_diff.density_max 296s Target id: _atom_type.radius_contact 296s Target id: _diffrn_refln.hkl 296s Found explicit loop category alias: a for diffrn_refln 296s Target id: _cell.reciprocal_length_b 296s Target id: _cell.reciprocal_length_c 296s Target id: _diffrn_reflns.limit_min 296s Found explicit loop category alias: t for diffrn_reflns 296s Target id: _cell.orthogonal_matrix 296s Found explicit loop category alias: c for cell 296s Target id: _refln.hkl 296s Found explicit loop category alias: r for refln 296s Target id: _space_group_symop.r 296s Target id: _atom_type.key 296s Target id: _refln.a_calc 296s Target id: _refln.b_meas 296s Target id: _cell.volume 296s Found explicit loop category alias: c for cell 296s Target id: _geom_hbond.distance_da 296s Found explicit loop category alias: g for geom_hbond 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_site 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_site 296s Target id: _cell.reciprocal_vector_c 296s Found explicit loop category alias: c for cell 296s Target id: _diffrn_orient_refln.hkl 296s Found explicit loop category alias: a for diffrn_orient_refln 296s Target id: _cell.convert_uij_to_betaij 296s Found explicit loop category alias: c for cell 296s Target id: _refln.f_squared_calc 296s Target id: _atom_sites_cartn_transform.mat_12 296s Target id: _refln.f_squared_meas 296s Target id: _cell.reciprocal_vector_a 296s Found explicit loop category alias: c for cell 296s Target id: _geom_hbond.distance_ha 296s Found explicit loop category alias: g for geom_hbond 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_site 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_site 296s Target id: _cell.atomic_mass 296s Target id: _atom_sites_cartn_transform.mat_21 296s Target id: _atom_sites_cartn_transform.matrix 296s Target id: _atom_site.cartn_xyz 296s Found explicit loop category alias: a for atom_site 296s Target id: _refln.f_complex 296s Found explicit loop category alias: r for refln 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_type_scat 296s Target id: _refln.f_meas 296s Target id: _cell.vector_b 296s Target id: _atom_sites_fract_transform.vector 296s Found explicit loop category alias: t for atom_sites_fract_transform 296s Target id: _refln.intensity_calc 296s Target id: _cell.reciprocal_vector_b 296s Found explicit loop category alias: c for cell 296s Target id: _refln.sin_theta_over_lambda 296s Found explicit loop category alias: r for refln 296s Target id: _exptl_crystal_face.hkl 296s Found explicit loop category alias: f for exptl_crystal_face 296s Target id: _refln.a_meas 296s Target id: _diffrn_standard_refln.hkl 296s Found explicit loop category alias: d for diffrn_standard_refln 296s Target id: _cell.vector_c 296s Target id: _cell.metric_tensor 296s Found explicit loop category alias: c for cell 296s Target id: geom_contact 296s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 296s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_model_site.label'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range1 = range(len(ciffile[__pycitems[0]])) 296s for __pi1 in __loop_range1: 296s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 296s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 296s 296s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_model_site.label'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range2 = range(len(ciffile[__pycitems[0]])) 296s for __pi2 in __loop_range2: 296s if ciffile["_model_site.symop"][__pi2]!='1_555': 296s continue 296s 296s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 296s 296s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 296s 296s label = ciffile["_model_site.label"][__pi2] 296s 296s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_space_group_symop.id'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range3 = range(len(ciffile[__pycitems[0]])) 296s for ns in __loop_range3: 296s 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]) 296s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 296s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 296s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 296s tran = list( StarList([i,j,k])) 296s bxyz = drel_runtime.drel_add(axyz,tran) 296s 296s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 296s 296s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 296s 296s if dradc: 296s continue 296s 296s 296s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 296s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 296s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 296s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 296s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 296s 296s 296s 296s 296s 296s 296s 296s 296s 296s 296s 296s 296s Target id: _atom_sites_cartn_transform.mat_13 296s Target id: _atom_type.number_in_cell 296s Found explicit loop category alias: t for atom_type 296s Target id: _model_site.adp_eigen_system 296s Target id: _atom_site_aniso.matrix_u 296s Found explicit loop category alias: a for atom_site_aniso 296s Target id: _space_group_symop.seitz_matrix 296s Target id: _cell.reciprocal_metric_tensor 296s Found explicit loop category alias: c for cell 296s Target id: _model_site.adp_matrix_beta 296s Found explicit loop category alias: m for model_site 296s Set sub_subject to atom_site 296s Set sub_subject to space_group_symop 296s Target id: _cell.vector_a 296s Target id: _cell_measurement_refln.hkl 296s Found explicit loop category alias: c for cell_measurement_refln 296s Target id: _atom_type_scat.dispersion 296s Found explicit loop category alias: s for atom_type_scat 296s Target id: _diffrn_reflns.limit_max 296s Found explicit loop category alias: t for diffrn_reflns 296s Target id: _atom_type_scat.cromer_mann_coeffs 296s Found explicit loop category alias: t for atom_type_scat 296s Target id: _atom_sites_cartn_transform.mat_31 296s Target id: _geom_angle.value 296s Found explicit loop category alias: a for geom_angle 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_site 296s Target id: _atom_sites_cartn_transform.mat_32 296s Target id: _refine_ls.f_calc_precision 296s Target id: _refln.form_factor_table 296s Found explicit loop category alias: r for refln 296s Target id: _cell.reciprocal_angle_gamma 296s Found explicit loop category alias: c for cell 296s Target id: _refine_ls.r_factor_all 296s Target id: _model_site.type_symbol 296s Target id: _model_site.cartn_xyz 296s Found explicit loop category alias: m for model_site 296s Target id: _atom_site_aniso.type_symbol 296s Target id: _geom_contact.distance 296s Found explicit loop category alias: c for geom_contact 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_site 296s Target id: _model_site.fract_xyz 296s Found explicit loop category alias: m for model_site 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_site 296s Target id: geom_angle 296s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 296s dmin = ciffile['_geom.bond_distance_min'] 296s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_model_site.label'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range1 = range(len(ciffile[__pycitems[0]])) 296s for i in __loop_range1: 296s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 296s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_model_site.label'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range2 = range(len(ciffile[__pycitems[0]])) 296s for j in __loop_range2: 296s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 296s continue 296s 296s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 296s 296s d1 = numpy.linalg.norm( v1) 296s 296s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 296s continue 296s 296s 296s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 296s 296s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_model_site.label'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range3 = range(len(ciffile[__pycitems[0]])) 296s __loop_range3 = [a for a in __loop_range3 if a > j] 296s for k in __loop_range3: 296s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 296s continue 296s 296s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 296s 296s d2 = numpy.linalg.norm( v2) 296s 296s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 296s continue 296s 296s 296s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 296s 296s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 296s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 296s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 296s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 296s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 296s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 296s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 296s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 296s 296s 296s 296s 296s 296s 296s 296s 296s Target id: _exptl_crystal.density_diffrn 296s Target id: _geom_bond.distance 296s Found explicit loop category alias: b for geom_bond 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_site 296s Target id: _atom_site.type_symbol 296s Target id: _space_group_symop.t 296s Target id: _atom_type_scat.dispersion_imag 296s Found explicit loop category alias: q for atom_type_scat 296s Target id: _cell.reciprocal_orthogonal_matrix 296s Target id: atom_type 296s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 296s typelist = list() 296s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_atom_site.label'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range1 = range(len(ciffile[__pycitems[0]])) 296s for __pi1 in __loop_range1: 296s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 296s if type not in typelist: 296s typelist = drel_runtime.aug_append(typelist,type) 296s 296s 296s 296s for type in copy(typelist): 296s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 296s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 296s 296s 296s 296s Target id: _atom_sites_cartn_transform.mat_11 296s Target id: _geom_hbond.distance_dh 296s Found explicit loop category alias: g for geom_hbond 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_site 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_site 296s Target id: _atom_site_aniso.matrix_b 296s Found explicit loop category alias: a for atom_site_aniso 296s Target id: _space_group.multiplicity 296s Target id: _atom_sites_cartn_transform.mat_22 296s Target id: _cell.reciprocal_angle_alpha 296s Found explicit loop category alias: c for cell 296s Target id: _refln.d_spacing 296s 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 }"] 296s 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 }'] 296s 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 }"] 296s 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 }'] 296s 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 }"] 296s 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 }'] 296s 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 }"] 296s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 296s def AtomType (s,ciffile): 296s m = len( s) 296s n = 1 296s 296s if m>1 and s[1] not in '0123456789': 296s n = 2 296s 296s 296s if m>2 and s[2] in '+-': 296s n = 3 296s 296s 296s if m>3 and s[3] in '+-': 296s n = 4 296s 296s 296s AtomType = s[0:n] 296s 296s 296s return AtomType 296s 296s Set sub_subject to space_group_symop 296s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 296s def SymEquiv (c,x,ciffile): 296s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 296s 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)) 296s 296s 296s return SymEquiv 296s 296s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 296s def Symop (n,t,ciffile): 296s d = drel_runtime.drel_add(t,5) 296s 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])) 296s 296s 296s return Symop 296s 296s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 296s def Closest (v,w,ciffile): 296s d = numpy.subtract(v,w) 296s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 296s 296s Closest = list( [drel_runtime.drel_add(v,t),t]) 296s 296s 296s return Closest 296s 296s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 296s def SymLat (s,ciffile): 296s if s[0]==' ': 296s v = StarList([5,5,5]) 296s 296s else: 296s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 296s 296s SymLat = numpy.subtract(v,5) 296s 296s 296s return SymLat 296s 296s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 296s def SeitzFromJones (j,ciffile): 296s joneschrs = "123456xyz/,+- " 296s 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') 296s 296s axis = 0 296s 296s sign = 1 296s 296s inum = 0 296s 296s for i in range(0,numpy.subtract(len( j),1)+1,1): 296s c = j[i] 296s if c not in joneschrs: 296s print( 'illegal char in symmetry xyz') 296s 296s 296s if c==' ': 296s continue 296s 296s 296s if c==',': 296s axis = drel_runtime.aug_add(axis,1) 296s inum = 0 296s 296s sign = 1 296s 296s 296s elif c=='+': 296s sign = drel_runtime.drel_dot(+1,1) 296s 296s elif c=='-': 296s sign = drel_runtime.drel_dot(-1,1) 296s 296s elif c=='x': 296s s[axis,0] = sign 296s 296s elif c=='y': 296s s[axis,1] = sign 296s 296s elif c=='z': 296s s[axis,2] = sign 296s 296s else: 296s if inum==0: 296s m = int( c) 296s 296s if inum==1 and c!='/': 296s print( 'illegal num in symmetry xyz') 296s 296s 296s if inum==2: 296s n = int( c) 296s if n==5: 296s print( 'illegal translation in symmetry xyz') 296s 296s 296s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 296s 296s sign = 1 296s 296s 296s 296s inum = drel_runtime.aug_add(inum,1) 296s 296s 296s 296s 296s 296s SeitzFromJones = s 296s 296s 296s return SeitzFromJones 296s 296s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 296s def SymKey (s,ciffile): 296s if s=='.': 296s n = 1 296s 296s else: 296s n = int( s[0]) 296s 296s SymKey = n 296s 296s 296s return SymKey 296s 296s demo_dic0.1.1 is a DDLm dictionary 296s Import mode All applied to following frames 296s [] 296s Loopable cats:['diffrn_scan_simple', 'simple_data_axis', 'diffrn_scan_frame', 'diffrn_radiation', 'array_structure_list', 'simple_array_axis', 'diffrn_data_frame', 'diffrn_refln', 'goniometer_axis', 'diffrn_scan_frame_monitor', 'array_data', 'diffrn_detector_monolithic_element', 'array_element_size', 'array_structure', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'diffrn_detector_element', 'detector_axis', 'scan_array_data', 'array_structure_list_section', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'array_structure_list_axis', 'diffrn_detector', 'diffrn_scan', 'diffrn_measurement', 'axis', 'full_frame', 'diffrn_scan_axis', 'array_intensities', 'diffrn_detector_monolithic', 'diffrn_radiation_wavelength'] 296s Expansion list:{} 296s Expansion cat/obj values: {} 296s Keys for categories{'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'goniometer_axis': [['_goniometer_axis.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_data': [['_array_data.binary_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'detector_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.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_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'axis': [['_axis.id', '_axis.equipment']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 296s Doing full dictionary initialisation 296s Target id: _axis.vector[1] 296s Target id: _axis.offset 296s Target id: _array_structure_list.id 296s Target id: simple_data_axis 296s Set sub_subject to diffrn_scan 296s Set sub_subject to full_frame 296s Set sub_subject to diffrn_scan_simple 296s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 296s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_scan_array_data.scan_id'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range1 = range(len(ciffile[__pycitems[0]])) 296s for __pi1 in __loop_range1: 296s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 296s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 296s 296s frame_key = StarList([scan_id,one_frame_id]) 296s 296s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 296s 296s maxprec = 0 296s 296s __pyallitems = {'_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.array_id', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.direction'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_array_structure_list.array_id'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range2 = range(len(ciffile[__pycitems[0]])) 296s for __pi2 in __loop_range2: 296s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 296s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 296s precedence = ciffile["_array_structure_list.precedence"][__pi2] 296s 296s maxprec = max( StarList([maxprec,precedence])) 296s 296s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range3 = range(len(ciffile[__pycitems[0]])) 296s for __pi3 in __loop_range3: 296s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 296s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 296s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 296s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 296s 296s 296s 296s 296s 296s 296s 296s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 296s __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')]}) 296s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 296s 296s 296s 296s 296s Target id: _diffrn_scan.frame_id_start 296s Found explicit loop category alias: ds for diffrn_scan 296s Target id: _axis.vector[3] 296s Target id: _diffrn_detector.number_of_elements 296s Found explicit loop category alias: dd for diffrn_detector 296s Target id: diffrn_scan_frame 296s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 296s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 296s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 296s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 296s 296s 296s 296s Target id: _scan_array_data.array_data 296s Found explicit loop category alias: sad for scan_array_data 296s Set sub_subject to diffrn_scan 296s Set sub_subject to diffrn_scan_frame 296s Set sub_subject to full_frame 296s Set sub_subject to array_data 296s Target id: simple_array_axis 296s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 296s seen_sets = list() 296s seen_axes = list() 296s coupled_sets = list() 296s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range1 = range(len(ciffile[__pycitems[0]])) 296s for __pi1 in __loop_range1: 296s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 296s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 296s 296s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 296s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 296s 296s else: 296s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 296s 296s 296s 296s coupled_axes = list() 296s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range2 = range(len(ciffile[__pycitems[0]])) 296s for __pi2 in __loop_range2: 296s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 296s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 296s 296s 296s __pyallitems = {'_axis.depends_on', '_axis.key', '_axis.type', '_axis.vector[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset', '_axis.offset[3]', '_axis.rotation', '_axis.system', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector', '_axis.id', '_axis.offset[2]', '_axis.rotation_axis', '_axis.equipment_component', '_axis.equipment', '_axis.offset_convention2'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_axis.id'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range2 = range(len(ciffile[__pycitems[0]])) 296s for __pi2 in __loop_range2: 296s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 296s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 296s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 296s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 296s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 296s 296s 296s 296s 296s Target id: _axis.vector_convention2 296s Target id: _full_frame.id 296s Target id: _diffrn_scan_frame.key 296s Target id: _diffrn_detector_monolithic_element.key 296s Target id: array_data 296s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 296s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range2 = range(len(ciffile[__pycitems[0]])) 296s for __pi2 in __loop_range2: 296s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 296s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 296s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 296s 296s 296s 296s 296s Target id: _simple_array_axis.vector_convention2 296s Found explicit loop category alias: saa for simple_array_axis 296s Target id: _diffrn_scan.number_of_scanned_axes 296s Found explicit loop category alias: ds for diffrn_scan 296s Target id: _diffrn_scan_axis.key 296s Target id: diffrn_scan_simple_frames 296s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 296s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_scan_array_data.scan_id'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range1 = range(len(ciffile[__pycitems[0]])) 296s for __pi1 in __loop_range1: 296s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 296s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 296s __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)]]}) 296s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 296s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 296s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 296s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 296s __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))])]}) 296s 296s 296s 296s 296s Target id: _axis.vector[2] 296s Target id: scan_array_data 296s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 296s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range1 = range(len(ciffile[__pycitems[0]])) 296s for __pi1 in __loop_range1: 296s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 296s 296s 296s 296s Target id: _diffrn_data_frame.detector_element_key 296s Target id: _diffrn_data_frame.key 296s Found explicit loop category alias: ddf for diffrn_data_frame 296s Target id: _diffrn_scan_simple_frames.id 296s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 296s Target id: _simple_array_axis.offset_convention2 296s Found explicit loop category alias: saa for simple_array_axis 296s Target id: _axis.vector 296s Target id: _diffrn_scan_simple.axis_id 296s Found explicit loop category alias: dss for diffrn_scan_simple 296s Target id: _full_frame.frame_id 296s Target id: _axis.key 296s Target id: _full_frame.scan_id 296s Target id: _array_structure_list_axis.id 296s Target id: _diffrn_scan.number_of_detectors 296s Target id: _diffrn_detector_element.key 296s Target id: _axis.offset_convention2 296s All recursive calls will set allow_defaults to False 296s Recursion watch: call stack: ['_diffrn_data_frame.binary_id'] 296s Aliases for _diffrn_data_frame.binary_id: [] 296s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 296s Using _full_frame.id to populate _diffrn_data_frame.key 296s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 296s Source dataname set: {'binary_id', 'detector_element_key', 'scan_id', 'detector_element_id', 'frame_id', 'id', 'array_id'} 296s Target dataname set: {'center_fast', 'binary_id', 'detector_element_key', 'scan_id', 'detector_element_id', 'key', 'detector_id', 'array_section_id', 'id', 'array_id', 'center_slow', 'details', 'center_units'} 296s Projecting through following datanames from full_frame to diffrn_data_frame{'binary_id', 'scan_id', 'detector_element_id', 'array_id'} 296s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 296s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 296s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 296s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 296s 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.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']} 296s Adding _diffrn_data_frame.key, found pre-existing names: [] 296s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 296s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 296s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 296s 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']} 296s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key'] 296s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 296s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 296s 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']} 296s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.binary_id', '_diffrn_data_frame.key'] 296s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 296s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 296s 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']} 296s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.binary_id', '_diffrn_data_frame.key', '_diffrn_data_frame.scan_id'] 296s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 296s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 296s 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.detector_element_id']} 296s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.key', '_diffrn_data_frame.scan_id'] 296s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 296s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 299s 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.detector_element_id', '_diffrn_data_frame.array_id']} 299s Fixing item order for ['_diffrn_data_frame.key'] 299s **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.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']} 299s Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5'] 299s CIF_CORE3.0.06 is a DDLm dictionary 299s Import mode All applied to following frames 299s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 299s TEMPL_ATTR1.4.08 is a DDLm dictionary 299s Import mode All applied to following frames 299s [] 299s Loopable cats:[] 299s Expansion list:{} 299s Expansion cat/obj values: {} 299s Keys for categories{} 299s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 299s COM_VAL1.4.05 is a DDLm dictionary 299s Import mode All applied to following frames 299s [] 299s Loopable cats:[] 299s Expansion list:{} 299s Expansion cat/obj values: {} 299s Keys for categories{} 299s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 299s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 299s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 299s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 299s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 299s Doing full dictionary initialisation 299s Target id: _exptl_crystal.colour 299s Target id: _atom_sites_cartn_transform.vector 299s Target id: _refln.f_squared_meas_su 299s Target id: _cell.convert_uiso_to_uij 299s Found explicit loop category alias: c for cell 299s Target id: _refln.b_calc 299s Target id: _diffrn_reflns_transf_matrix.tij 299s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 299s Target id: _atom_site.tensor_beta 299s Found explicit loop category alias: a for atom_site 299s Target id: _atom_type_scat.dispersion_real 299s Found explicit loop category alias: q for atom_type_scat 299s Target id: _cell.reciprocal_angle_beta 299s Found explicit loop category alias: c for cell 299s Target id: _refln.f_calc 299s Target id: _diffrn_orient_matrix.ubij 299s Found explicit loop category alias: o for diffrn_orient_matrix 299s Target id: _display_colour.rgb 299s Found explicit loop category alias: c for display_colour 299s Target id: _atom_sites_fract_transform.matrix 299s Found explicit loop category alias: a for atom_sites_fract_transform 299s Target id: _reflns_shell.d_res_limits 299s Found explicit loop category alias: s for reflns_shell 299s Target id: _atom_sites_cartn_transform.mat_33 299s Target id: _cell.reciprocal_length_a 299s Target id: _model_site.radius_contact 299s Found explicit loop category alias: m for model_site 299s Found category used as item tag: subscribing 299s Set sub_subject to atom_type 299s Target id: _exptl_crystal.f_000 299s Target id: geom_bond 299s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 299s dmin = ciffile['_geom.bond_distance_min'] 299s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 299s print('names in cat = %s' % repr(__pyallitems)) 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('names in cat -> %s' % repr(__pycitems)) 299s if len(__pycitems)==0: 299s __pydummy = ciffile['_model_site.label'] 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('After category creation, names in cat ->' + repr(__pycitems)) 299s 299s __loop_range1 = range(len(ciffile[__pycitems[0]])) 299s for i in __loop_range1: 299s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 299s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 299s print('names in cat = %s' % repr(__pyallitems)) 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('names in cat -> %s' % repr(__pycitems)) 299s if len(__pycitems)==0: 299s __pydummy = ciffile['_model_site.label'] 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('After category creation, names in cat ->' + repr(__pycitems)) 299s 299s __loop_range2 = range(len(ciffile[__pycitems[0]])) 299s for j in __loop_range2: 299s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 299s continue 299s 299s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 299s 299s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 299s continue 299s 299s 299s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 299s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 299s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 299s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 299s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 299s 299s 299s 299s 299s 299s 299s Target id: _space_group_symop.id 299s Target id: _refln.f_meas_su 299s Target id: _reflns.limit_max 299s Found explicit loop category alias: t for reflns 299s Target id: _geom_hbond.angle_dha 299s Found explicit loop category alias: a for geom_hbond 299s Found category used as item tag: subscribing 299s Set sub_subject to atom_site 299s Target id: _refln.phase_calc 299s Target id: model_site 299s Found category used as item tag: subscribing 299s Set sub_subject to atom_type 299s Found category used as item tag: subscribing 299s Set sub_subject to atom_type 299s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 299s atomlist = list() 299s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 299s print('names in cat = %s' % repr(__pyallitems)) 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('names in cat -> %s' % repr(__pycitems)) 299s if len(__pycitems)==0: 299s __pydummy = ciffile['_atom_site.label'] 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('After category creation, names in cat ->' + repr(__pycitems)) 299s 299s __loop_range1 = range(len(ciffile[__pycitems[0]])) 299s for __pi1 in __loop_range1: 299s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 299s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 299s 299s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 299s 299s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 299s 299s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 299s 299s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 299s 299s 299s molelist = list() 299s dmin = ciffile['_geom.bond_distance_min'] 299s m = 0 299s n = 0 299s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 299s if m1!=0: 299s continue 299s 299s m = drel_runtime.aug_add(m,1) 299s 299s n = drel_runtime.aug_add(n,1) 299s 299s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 299s 299s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 299s 299s while True: 299s connect = "no" 299s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 299s if m2!=m: 299s continue 299s 299s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 299s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 299s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 299s print('names in cat = %s' % repr(__pyallitems)) 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('names in cat -> %s' % repr(__pycitems)) 299s if len(__pycitems)==0: 299s __pydummy = ciffile['_space_group_symop.id'] 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('After category creation, names in cat ->' + repr(__pycitems)) 299s 299s __loop_range2 = range(len(ciffile[__pycitems[0]])) 299s for ns in __loop_range2: 299s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 299s bxyz,tran = Closest( axyz,a2,ciffile) 299s 299s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 299s 299s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 299s 299s if d>dmin and d", 'SyntaxError()') 299s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 299s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 299s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 299s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 299s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 299s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 299s tok = call_errorfunc(self.errorfunc, errtoken, self) 299s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 299s r = errorfunc(token) 299s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 299s raise SyntaxError 299s None 299s Target id: _space_group.crystal_system 299s Target id: _reflns.limit_min 299s Found explicit loop category alias: t for reflns 299s Target id: _space_group_symop.rt 299s Target id: _refine_diff.density_min 299s Target id: _model_site.radius_bond 299s Found explicit loop category alias: m for model_site 299s Found category used as item tag: subscribing 299s Set sub_subject to atom_type 299s Target id: _refine_diff.density_max 299s Target id: _atom_type.radius_contact 299s Target id: _diffrn_refln.hkl 299s Found explicit loop category alias: a for diffrn_refln 299s Target id: _cell.reciprocal_length_b 299s Target id: _cell.reciprocal_length_c 299s Target id: _diffrn_reflns.limit_min 299s Found explicit loop category alias: t for diffrn_reflns 299s Target id: _cell.orthogonal_matrix 299s Found explicit loop category alias: c for cell 299s Target id: _refln.hkl 299s Found explicit loop category alias: r for refln 299s Target id: _space_group_symop.r 299s Target id: _atom_type.key 299s Target id: _refln.a_calc 299s Target id: _refln.b_meas 299s Target id: _cell.volume 299s Found explicit loop category alias: c for cell 299s Target id: _geom_hbond.distance_da 299s Found explicit loop category alias: g for geom_hbond 299s Found category used as item tag: subscribing 299s Set sub_subject to atom_site 299s Found category used as item tag: subscribing 299s Set sub_subject to atom_site 299s Target id: _cell.reciprocal_vector_c 299s Found explicit loop category alias: c for cell 299s Target id: _diffrn_orient_refln.hkl 299s Found explicit loop category alias: a for diffrn_orient_refln 299s Target id: _cell.convert_uij_to_betaij 299s Found explicit loop category alias: c for cell 299s Target id: _refln.f_squared_calc 299s Target id: _atom_sites_cartn_transform.mat_12 299s Target id: _refln.f_squared_meas 299s Target id: _cell.reciprocal_vector_a 299s Found explicit loop category alias: c for cell 299s Target id: _geom_hbond.distance_ha 299s Found explicit loop category alias: g for geom_hbond 299s Found category used as item tag: subscribing 299s Set sub_subject to atom_site 299s Found category used as item tag: subscribing 299s Set sub_subject to atom_site 299s Target id: _cell.atomic_mass 299s Target id: _atom_sites_cartn_transform.mat_21 299s Target id: _atom_sites_cartn_transform.matrix 299s Target id: _atom_site.cartn_xyz 299s Found explicit loop category alias: a for atom_site 299s Target id: _refln.f_complex 299s Found explicit loop category alias: r for refln 299s Found category used as item tag: subscribing 299s Set sub_subject to atom_type_scat 299s Target id: _refln.f_meas 299s Target id: _cell.vector_b 299s Target id: _atom_sites_fract_transform.vector 299s Found explicit loop category alias: t for atom_sites_fract_transform 299s Target id: _refln.intensity_calc 299s Target id: _cell.reciprocal_vector_b 299s Found explicit loop category alias: c for cell 299s Target id: _refln.sin_theta_over_lambda 299s Found explicit loop category alias: r for refln 299s Target id: _exptl_crystal_face.hkl 299s Found explicit loop category alias: f for exptl_crystal_face 299s Target id: _refln.a_meas 299s Target id: _diffrn_standard_refln.hkl 299s Found explicit loop category alias: d for diffrn_standard_refln 299s Target id: _cell.vector_c 299s Target id: _cell.metric_tensor 299s Found explicit loop category alias: c for cell 299s Target id: geom_contact 299s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 299s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 299s print('names in cat = %s' % repr(__pyallitems)) 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('names in cat -> %s' % repr(__pycitems)) 299s if len(__pycitems)==0: 299s __pydummy = ciffile['_model_site.label'] 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('After category creation, names in cat ->' + repr(__pycitems)) 299s 299s __loop_range1 = range(len(ciffile[__pycitems[0]])) 299s for __pi1 in __loop_range1: 299s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 299s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 299s 299s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 299s print('names in cat = %s' % repr(__pyallitems)) 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('names in cat -> %s' % repr(__pycitems)) 299s if len(__pycitems)==0: 299s __pydummy = ciffile['_model_site.label'] 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('After category creation, names in cat ->' + repr(__pycitems)) 299s 299s __loop_range2 = range(len(ciffile[__pycitems[0]])) 299s for __pi2 in __loop_range2: 299s if ciffile["_model_site.symop"][__pi2]!='1_555': 299s continue 299s 299s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 299s 299s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 299s 299s label = ciffile["_model_site.label"][__pi2] 299s 299s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 299s print('names in cat = %s' % repr(__pyallitems)) 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('names in cat -> %s' % repr(__pycitems)) 299s if len(__pycitems)==0: 299s __pydummy = ciffile['_space_group_symop.id'] 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('After category creation, names in cat ->' + repr(__pycitems)) 299s 299s __loop_range3 = range(len(ciffile[__pycitems[0]])) 299s for ns in __loop_range3: 299s 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]) 299s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 299s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 299s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 299s tran = list( StarList([i,j,k])) 299s bxyz = drel_runtime.drel_add(axyz,tran) 299s 299s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 299s 299s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 299s 299s if dradc: 299s continue 299s 299s 299s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 299s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 299s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 299s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 299s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 299s 299s 299s 299s 299s 299s 299s 299s 299s 299s 299s 299s 299s Target id: _atom_sites_cartn_transform.mat_13 299s Target id: _atom_type.number_in_cell 299s Found explicit loop category alias: t for atom_type 299s Target id: _model_site.adp_eigen_system 299s Target id: _atom_site_aniso.matrix_u 299s Found explicit loop category alias: a for atom_site_aniso 299s Target id: _space_group_symop.seitz_matrix 299s Target id: _cell.reciprocal_metric_tensor 299s Found explicit loop category alias: c for cell 299s Target id: _model_site.adp_matrix_beta 299s Found explicit loop category alias: m for model_site 299s Set sub_subject to atom_site 299s Set sub_subject to space_group_symop 299s Target id: _cell.vector_a 299s Target id: _cell_measurement_refln.hkl 299s Found explicit loop category alias: c for cell_measurement_refln 299s Target id: _atom_type_scat.dispersion 299s Found explicit loop category alias: s for atom_type_scat 299s Target id: _diffrn_reflns.limit_max 299s Found explicit loop category alias: t for diffrn_reflns 299s Target id: _atom_type_scat.cromer_mann_coeffs 299s Found explicit loop category alias: t for atom_type_scat 299s Target id: _atom_sites_cartn_transform.mat_31 299s Target id: _geom_angle.value 299s Found explicit loop category alias: a for geom_angle 299s Found category used as item tag: subscribing 299s Set sub_subject to atom_site 299s Target id: _atom_sites_cartn_transform.mat_32 299s Target id: _refine_ls.f_calc_precision 299s Target id: _refln.form_factor_table 299s Found explicit loop category alias: r for refln 299s Target id: _cell.reciprocal_angle_gamma 299s Found explicit loop category alias: c for cell 299s Target id: _refine_ls.r_factor_all 299s Target id: _model_site.type_symbol 299s Target id: _model_site.cartn_xyz 299s Found explicit loop category alias: m for model_site 299s Target id: _atom_site_aniso.type_symbol 299s Target id: _geom_contact.distance 299s Found explicit loop category alias: c for geom_contact 299s Found category used as item tag: subscribing 299s Set sub_subject to atom_site 299s Target id: _model_site.fract_xyz 299s Found explicit loop category alias: m for model_site 299s Found category used as item tag: subscribing 299s Set sub_subject to atom_site 299s Target id: geom_angle 299s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 299s dmin = ciffile['_geom.bond_distance_min'] 299s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 299s print('names in cat = %s' % repr(__pyallitems)) 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('names in cat -> %s' % repr(__pycitems)) 299s if len(__pycitems)==0: 299s __pydummy = ciffile['_model_site.label'] 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('After category creation, names in cat ->' + repr(__pycitems)) 299s 299s __loop_range1 = range(len(ciffile[__pycitems[0]])) 299s for i in __loop_range1: 299s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 299s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 299s print('names in cat = %s' % repr(__pyallitems)) 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('names in cat -> %s' % repr(__pycitems)) 299s if len(__pycitems)==0: 299s __pydummy = ciffile['_model_site.label'] 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('After category creation, names in cat ->' + repr(__pycitems)) 299s 299s __loop_range2 = range(len(ciffile[__pycitems[0]])) 299s for j in __loop_range2: 299s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 299s continue 299s 299s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 299s 299s d1 = numpy.linalg.norm( v1) 299s 299s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 299s continue 299s 299s 299s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 299s 299s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 299s print('names in cat = %s' % repr(__pyallitems)) 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('names in cat -> %s' % repr(__pycitems)) 299s if len(__pycitems)==0: 299s __pydummy = ciffile['_model_site.label'] 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('After category creation, names in cat ->' + repr(__pycitems)) 299s 299s __loop_range3 = range(len(ciffile[__pycitems[0]])) 299s __loop_range3 = [a for a in __loop_range3 if a > j] 299s for k in __loop_range3: 299s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 299s continue 299s 299s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 299s 299s d2 = numpy.linalg.norm( v2) 299s 299s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 299s continue 299s 299s 299s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 299s 299s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 299s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 299s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 299s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 299s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 299s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 299s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 299s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 299s 299s 299s 299s 299s 299s 299s 299s 299s Target id: _exptl_crystal.density_diffrn 299s Target id: _geom_bond.distance 299s Found explicit loop category alias: b for geom_bond 299s Found category used as item tag: subscribing 299s Set sub_subject to atom_site 299s Target id: _atom_site.type_symbol 299s Target id: _space_group_symop.t 299s Target id: _atom_type_scat.dispersion_imag 299s Found explicit loop category alias: q for atom_type_scat 299s Target id: _cell.reciprocal_orthogonal_matrix 299s Target id: atom_type 299s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 299s typelist = list() 299s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 299s print('names in cat = %s' % repr(__pyallitems)) 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('names in cat -> %s' % repr(__pycitems)) 299s if len(__pycitems)==0: 299s __pydummy = ciffile['_atom_site.label'] 299s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 299s print('After category creation, names in cat ->' + repr(__pycitems)) 299s 299s __loop_range1 = range(len(ciffile[__pycitems[0]])) 299s for __pi1 in __loop_range1: 299s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 299s if type not in typelist: 299s typelist = drel_runtime.aug_append(typelist,type) 299s 299s 299s 299s for type in copy(typelist): 299s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 299s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 299s 299s 299s 299s Target id: _atom_sites_cartn_transform.mat_11 299s Target id: _geom_hbond.distance_dh 299s Found explicit loop category alias: g for geom_hbond 299s Found category used as item tag: subscribing 299s Set sub_subject to atom_site 299s Found category used as item tag: subscribing 299s Set sub_subject to atom_site 299s Target id: _atom_site_aniso.matrix_b 299s Found explicit loop category alias: a for atom_site_aniso 299s Target id: _space_group.multiplicity 299s Target id: _atom_sites_cartn_transform.mat_22 299s Target id: _cell.reciprocal_angle_alpha 299s Found explicit loop category alias: c for cell 299s Target id: _refln.d_spacing 299s 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 }"] 299s 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 }'] 299s 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 }"] 299s 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 }'] 299s 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 }"] 299s 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 }'] 299s 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 }"] 299s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 299s def AtomType (s,ciffile): 299s m = len( s) 299s n = 1 299s 299s if m>1 and s[1] not in '0123456789': 299s n = 2 299s 299s 299s if m>2 and s[2] in '+-': 299s n = 3 299s 299s 299s if m>3 and s[3] in '+-': 299s n = 4 299s 299s 299s AtomType = s[0:n] 299s 299s 299s return AtomType 299s 299s Set sub_subject to space_group_symop 299s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 299s def SymEquiv (c,x,ciffile): 299s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 299s 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)) 299s 299s 299s return SymEquiv 299s 299s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 299s def Symop (n,t,ciffile): 299s d = drel_runtime.drel_add(t,5) 299s 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])) 299s 299s 299s return Symop 299s 299s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 299s def Closest (v,w,ciffile): 299s d = numpy.subtract(v,w) 299s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 299s 299s Closest = list( [drel_runtime.drel_add(v,t),t]) 299s 299s 299s return Closest 299s 299s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 299s def SymLat (s,ciffile): 299s if s[0]==' ': 299s v = StarList([5,5,5]) 299s 299s else: 299s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 299s 299s SymLat = numpy.subtract(v,5) 299s 299s 299s return SymLat 299s 299s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 299s def SeitzFromJones (j,ciffile): 299s joneschrs = "123456xyz/,+- " 299s 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') 299s 299s axis = 0 299s 299s sign = 1 299s 299s inum = 0 299s 299s for i in range(0,numpy.subtract(len( j),1)+1,1): 299s c = j[i] 299s if c not in joneschrs: 299s print( 'illegal char in symmetry xyz') 299s 299s 299s if c==' ': 299s continue 299s 299s 299s if c==',': 299s axis = drel_runtime.aug_add(axis,1) 299s inum = 0 299s 299s sign = 1 299s 299s 299s elif c=='+': 299s sign = drel_runtime.drel_dot(+1,1) 299s 299s elif c=='-': 299s sign = drel_runtime.drel_dot(-1,1) 299s 299s elif c=='x': 299s s[axis,0] = sign 299s 299s elif c=='y': 299s s[axis,1] = sign 299s 299s elif c=='z': 299s s[axis,2] = sign 299s 299s else: 299s if inum==0: 299s m = int( c) 299s 299s if inum==1 and c!='/': 299s print( 'illegal num in symmetry xyz') 299s 299s 299s if inum==2: 299s n = int( c) 299s if n==5: 299s print( 'illegal translation in symmetry xyz') 299s 299s 299s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 299s 299s sign = 1 299s 299s 299s 299s inum = drel_runtime.aug_add(inum,1) 299s 299s 299s 299s 299s 299s SeitzFromJones = s 299s 299s 299s return SeitzFromJones 299s 299s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 299s def SymKey (s,ciffile): 299s if s=='.': 299s n = 1 299s 299s else: 299s n = int( s[0]) 299s 299s SymKey = n 299s 299s 299s return SymKey 299s 299s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 299s _chemical_formula.weight: is_value False provide_value False value '132.07' 299s _cell.length_a: is_value False provide_value False value '11.520(12)' 299s _cell.length_b: is_value False provide_value False value '11.210(11)' 299s _cell.length_c: is_value False provide_value False value '4.920(5)' 299s _cell.angle_alpha: is_value False provide_value False value '90.00000' 299s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 299s _cell.angle_gamma: is_value False provide_value False value '90.00000' 299s _cell.volume: is_value False provide_value False value '635.3' 300s _cell.formula_units_z: is_value False provide_value False value '4'. 300s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 300s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 300s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 300s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 300s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 300s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 300s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 300s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 300s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 300s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 300s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 300s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 300s _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'] 300s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 300s _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)'] 300s _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)'] 300s _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)'] 300s _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)'] 300s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 300s _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'] 300s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 300s _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)'] 300s _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)'] 300s _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)'] 300s _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)'] 300s _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)'] 300s _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)'] 300s _model_site.adp_eigen_system: is_value False provide_value False value ['?', '?'] 300s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 300s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 300s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 300s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 300s 300s _chemical_formula.sum 'C7 H6 O3' 300s _chemical_formula.weight 132.07 300s _symmetry.cell_setting monoclinic 300s _symmetry.space_group_name_H_M P_1_21/a_1 300s _symmetry_space_group_name_Hall -p_2yab 300s loop_ 300s _symmetry_equiv.pos_as_xyz 300s '+x,+y,+z' 300s '1/2-x,1/2+y,-z' 300s '-x,-y,-z' 300s '1/2+x,1/2-y,+z' 300s _cell.length_a 11.520(12) 300s _cell.length_b 11.210(11) 300s _cell.length_c 4.920(5) 300s _cell.angle_alpha 90.00000 300s _cell.angle_beta 90.8331(5) 300s _cell.angle_gamma 90.00000 300s _cell.volume 635.3 300s _cell.formula_units_Z 4 300s _exptl_crystal.density_diffrn 1.444 300s _exptl_crystal.density_meas 1.234 300s _diffrn_radiation.type 'Cu K\a' 300s loop_ 300s _diffrn_radiation_wavelength.id 300s _diffrn_radiation_wavelength.value 300s lambda1 1.5418 300s loop_ 300s _atom_type.symbol 300s _atom_type.oxidation_number 300s _atom_type.atomic_mass 300s _atom_type.number_in_cell 300s O 0 15.999 12 300s C 0 12.011 28 300s H 0 1.008 24 300s loop_ 300s _atom_type_scat.symbol 300s _atom_type_scat.dispersion_real 300s _atom_type_scat.dispersion_imag 300s _atom_type_scat.source 300s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 300s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 300s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 300s loop_ 300s _atom_site.label 300s _atom_site.fract_x 300s _atom_site.fract_y 300s _atom_site.fract_z 300s _atom_site.U_iso_or_equiv 300s _atom_site.adp_type 300s _atom_site.occupancy 300s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 300s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 300s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 300s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 300s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 300s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 300s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 300s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 300s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 300s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 300s loop_ 300s _atom_site_aniso.label 300s _atom_site_aniso.U_11 300s _atom_site_aniso.U_22 300s _atom_site_aniso.U_33 300s _atom_site_aniso.U_12 300s _atom_site_aniso.U_13 300s _atom_site_aniso.U_23 300s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 300s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 300s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 300s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 300s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 300s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 300s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 300s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 300s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 300s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 300s loop_ 300s _model_site.id 300s _model_site.adp_eigen_system 300s [o1 1_555] ? 300s [o2 1_555] ? 300s loop_ 300s _refln.index_h 300s _refln.index_k 300s _refln.index_l 300s _refln.F_meas 300s _refln.F_calc_xtal 300s 0 0 3 26.557 23.993 300s 0 1 1 33.109 32.058 300s 1 1 1 9.008 6.604 300s CIF_CORE3.0.06 is a DDLm dictionary 300s Import mode All applied to following frames 301s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 301s TEMPL_ATTR1.4.08 is a DDLm dictionary 301s Import mode All applied to following frames 301s [] 301s Loopable cats:[] 301s Expansion list:{} 301s Expansion cat/obj values: {} 301s Keys for categories{} 301s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 301s COM_VAL1.4.05 is a DDLm dictionary 301s Import mode All applied to following frames 301s [] 301s Loopable cats:[] 301s Expansion list:{} 301s Expansion cat/obj values: {} 301s Keys for categories{} 301s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 301s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 301s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 301s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 301s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 301s Doing full dictionary initialisation 301s Target id: _exptl_crystal.colour 301s Target id: _atom_sites_cartn_transform.vector 301s Target id: _refln.f_squared_meas_su 301s Target id: _cell.convert_uiso_to_uij 301s Found explicit loop category alias: c for cell 301s Target id: _refln.b_calc 301s Target id: _diffrn_reflns_transf_matrix.tij 301s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 301s Target id: _atom_site.tensor_beta 301s Found explicit loop category alias: a for atom_site 301s Target id: _atom_type_scat.dispersion_real 301s Found explicit loop category alias: q for atom_type_scat 301s Target id: _cell.reciprocal_angle_beta 301s Found explicit loop category alias: c for cell 301s Target id: _refln.f_calc 301s Target id: _diffrn_orient_matrix.ubij 301s Found explicit loop category alias: o for diffrn_orient_matrix 301s Target id: _display_colour.rgb 301s Found explicit loop category alias: c for display_colour 301s Target id: _atom_sites_fract_transform.matrix 301s Found explicit loop category alias: a for atom_sites_fract_transform 301s Target id: _reflns_shell.d_res_limits 301s Found explicit loop category alias: s for reflns_shell 301s Target id: _atom_sites_cartn_transform.mat_33 301s Target id: _cell.reciprocal_length_a 301s Target id: _model_site.radius_contact 301s Found explicit loop category alias: m for model_site 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_type 301s Target id: _exptl_crystal.f_000 301s Target id: geom_bond 301s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 301s dmin = ciffile['_geom.bond_distance_min'] 301s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_model_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range1 = range(len(ciffile[__pycitems[0]])) 301s for i in __loop_range1: 301s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 301s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_model_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range2 = range(len(ciffile[__pycitems[0]])) 301s for j in __loop_range2: 301s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 301s continue 301s 301s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 301s 301s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 301s continue 301s 301s 301s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 301s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 301s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 301s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 301s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 301s 301s 301s 301s 301s 301s 301s Target id: _space_group_symop.id 301s Target id: _refln.f_meas_su 301s Target id: _reflns.limit_max 301s Found explicit loop category alias: t for reflns 301s Target id: _geom_hbond.angle_dha 301s Found explicit loop category alias: a for geom_hbond 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Target id: _refln.phase_calc 301s Target id: model_site 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_type 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_type 301s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 301s atomlist = list() 301s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_atom_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range1 = range(len(ciffile[__pycitems[0]])) 301s for __pi1 in __loop_range1: 301s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 301s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 301s 301s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 301s 301s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 301s 301s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 301s 301s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 301s 301s 301s molelist = list() 301s dmin = ciffile['_geom.bond_distance_min'] 301s m = 0 301s n = 0 301s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 301s if m1!=0: 301s continue 301s 301s m = drel_runtime.aug_add(m,1) 301s 301s n = drel_runtime.aug_add(n,1) 301s 301s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 301s 301s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 301s 301s while True: 301s connect = "no" 301s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 301s if m2!=m: 301s continue 301s 301s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 301s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 301s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_space_group_symop.id'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range2 = range(len(ciffile[__pycitems[0]])) 301s for ns in __loop_range2: 301s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 301s bxyz,tran = Closest( axyz,a2,ciffile) 301s 301s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 301s 301s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 301s 301s if d>dmin and d", 'SyntaxError()') 301s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 301s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 301s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 301s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 301s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 301s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 301s tok = call_errorfunc(self.errorfunc, errtoken, self) 301s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 301s r = errorfunc(token) 301s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 301s raise SyntaxError 301s None 301s Target id: _space_group.crystal_system 301s Target id: _reflns.limit_min 301s Found explicit loop category alias: t for reflns 301s Target id: _space_group_symop.rt 301s Target id: _refine_diff.density_min 301s Target id: _model_site.radius_bond 301s Found explicit loop category alias: m for model_site 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_type 301s Target id: _refine_diff.density_max 301s Target id: _atom_type.radius_contact 301s Target id: _diffrn_refln.hkl 301s Found explicit loop category alias: a for diffrn_refln 301s Target id: _cell.reciprocal_length_b 301s Target id: _cell.reciprocal_length_c 301s Target id: _diffrn_reflns.limit_min 301s Found explicit loop category alias: t for diffrn_reflns 301s Target id: _cell.orthogonal_matrix 301s Found explicit loop category alias: c for cell 301s Target id: _refln.hkl 301s Found explicit loop category alias: r for refln 301s Target id: _space_group_symop.r 301s Target id: _atom_type.key 301s Target id: _refln.a_calc 301s Target id: _refln.b_meas 301s Target id: _cell.volume 301s Found explicit loop category alias: c for cell 301s Target id: _geom_hbond.distance_da 301s Found explicit loop category alias: g for geom_hbond 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Target id: _cell.reciprocal_vector_c 301s Found explicit loop category alias: c for cell 301s Target id: _diffrn_orient_refln.hkl 301s Found explicit loop category alias: a for diffrn_orient_refln 301s Target id: _cell.convert_uij_to_betaij 301s Found explicit loop category alias: c for cell 301s Target id: _refln.f_squared_calc 301s Target id: _atom_sites_cartn_transform.mat_12 301s Target id: _refln.f_squared_meas 301s Target id: _cell.reciprocal_vector_a 301s Found explicit loop category alias: c for cell 301s Target id: _geom_hbond.distance_ha 301s Found explicit loop category alias: g for geom_hbond 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Target id: _cell.atomic_mass 301s Target id: _atom_sites_cartn_transform.mat_21 301s Target id: _atom_sites_cartn_transform.matrix 301s Target id: _atom_site.cartn_xyz 301s Found explicit loop category alias: a for atom_site 301s Target id: _refln.f_complex 301s Found explicit loop category alias: r for refln 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_type_scat 301s Target id: _refln.f_meas 301s Target id: _cell.vector_b 301s Target id: _atom_sites_fract_transform.vector 301s Found explicit loop category alias: t for atom_sites_fract_transform 301s Target id: _refln.intensity_calc 301s Target id: _cell.reciprocal_vector_b 301s Found explicit loop category alias: c for cell 301s Target id: _refln.sin_theta_over_lambda 301s Found explicit loop category alias: r for refln 301s Target id: _exptl_crystal_face.hkl 301s Found explicit loop category alias: f for exptl_crystal_face 301s Target id: _refln.a_meas 301s Target id: _diffrn_standard_refln.hkl 301s Found explicit loop category alias: d for diffrn_standard_refln 301s Target id: _cell.vector_c 301s Target id: _cell.metric_tensor 301s Found explicit loop category alias: c for cell 301s Target id: geom_contact 301s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 301s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_model_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range1 = range(len(ciffile[__pycitems[0]])) 301s for __pi1 in __loop_range1: 301s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 301s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 301s 301s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_model_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range2 = range(len(ciffile[__pycitems[0]])) 301s for __pi2 in __loop_range2: 301s if ciffile["_model_site.symop"][__pi2]!='1_555': 301s continue 301s 301s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 301s 301s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 301s 301s label = ciffile["_model_site.label"][__pi2] 301s 301s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_space_group_symop.id'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range3 = range(len(ciffile[__pycitems[0]])) 301s for ns in __loop_range3: 301s 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]) 301s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 301s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 301s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 301s tran = list( StarList([i,j,k])) 301s bxyz = drel_runtime.drel_add(axyz,tran) 301s 301s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 301s 301s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 301s 301s if dradc: 301s continue 301s 301s 301s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 301s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 301s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 301s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 301s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 301s 301s 301s 301s 301s 301s 301s 301s 301s 301s 301s 301s 301s Target id: _atom_sites_cartn_transform.mat_13 301s Target id: _atom_type.number_in_cell 301s Found explicit loop category alias: t for atom_type 301s Target id: _model_site.adp_eigen_system 301s Target id: _atom_site_aniso.matrix_u 301s Found explicit loop category alias: a for atom_site_aniso 301s Target id: _space_group_symop.seitz_matrix 301s Target id: _cell.reciprocal_metric_tensor 301s Found explicit loop category alias: c for cell 301s Target id: _model_site.adp_matrix_beta 301s Found explicit loop category alias: m for model_site 301s Set sub_subject to atom_site 301s Set sub_subject to space_group_symop 301s Target id: _cell.vector_a 301s Target id: _cell_measurement_refln.hkl 301s Found explicit loop category alias: c for cell_measurement_refln 301s Target id: _atom_type_scat.dispersion 301s Found explicit loop category alias: s for atom_type_scat 301s Target id: _diffrn_reflns.limit_max 301s Found explicit loop category alias: t for diffrn_reflns 301s Target id: _atom_type_scat.cromer_mann_coeffs 301s Found explicit loop category alias: t for atom_type_scat 301s Target id: _atom_sites_cartn_transform.mat_31 301s Target id: _geom_angle.value 301s Found explicit loop category alias: a for geom_angle 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Target id: _atom_sites_cartn_transform.mat_32 301s Target id: _refine_ls.f_calc_precision 301s Target id: _refln.form_factor_table 301s Found explicit loop category alias: r for refln 301s Target id: _cell.reciprocal_angle_gamma 301s Found explicit loop category alias: c for cell 301s Target id: _refine_ls.r_factor_all 301s Target id: _model_site.type_symbol 301s Target id: _model_site.cartn_xyz 301s Found explicit loop category alias: m for model_site 301s Target id: _atom_site_aniso.type_symbol 301s Target id: _geom_contact.distance 301s Found explicit loop category alias: c for geom_contact 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Target id: _model_site.fract_xyz 301s Found explicit loop category alias: m for model_site 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Target id: geom_angle 301s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 301s dmin = ciffile['_geom.bond_distance_min'] 301s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_model_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range1 = range(len(ciffile[__pycitems[0]])) 301s for i in __loop_range1: 301s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 301s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_model_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range2 = range(len(ciffile[__pycitems[0]])) 301s for j in __loop_range2: 301s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 301s continue 301s 301s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 301s 301s d1 = numpy.linalg.norm( v1) 301s 301s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 301s continue 301s 301s 301s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 301s 301s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_model_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range3 = range(len(ciffile[__pycitems[0]])) 301s __loop_range3 = [a for a in __loop_range3 if a > j] 301s for k in __loop_range3: 301s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 301s continue 301s 301s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 301s 301s d2 = numpy.linalg.norm( v2) 301s 301s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 301s continue 301s 301s 301s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 301s 301s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 301s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 301s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 301s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 301s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 301s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 301s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 301s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 301s 301s 301s 301s 301s 301s 301s 301s 301s Target id: _exptl_crystal.density_diffrn 301s Target id: _geom_bond.distance 301s Found explicit loop category alias: b for geom_bond 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Target id: _atom_site.type_symbol 301s Target id: _space_group_symop.t 301s Target id: _atom_type_scat.dispersion_imag 301s Found explicit loop category alias: q for atom_type_scat 301s Target id: _cell.reciprocal_orthogonal_matrix 301s Target id: atom_type 301s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 301s typelist = list() 301s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_atom_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range1 = range(len(ciffile[__pycitems[0]])) 301s for __pi1 in __loop_range1: 301s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 301s if type not in typelist: 301s typelist = drel_runtime.aug_append(typelist,type) 301s 301s 301s 301s for type in copy(typelist): 301s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 301s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 301s 301s 302s 302s Target id: _atom_sites_cartn_transform.mat_11 302s Target id: _geom_hbond.distance_dh 302s Found explicit loop category alias: g for geom_hbond 302s Found category used as item tag: subscribing 302s Set sub_subject to atom_site 302s Found category used as item tag: subscribing 302s Set sub_subject to atom_site 302s Target id: _atom_site_aniso.matrix_b 302s Found explicit loop category alias: a for atom_site_aniso 302s Target id: _space_group.multiplicity 302s Target id: _atom_sites_cartn_transform.mat_22 302s Target id: _cell.reciprocal_angle_alpha 302s Found explicit loop category alias: c for cell 302s Target id: _refln.d_spacing 302s 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 }"] 302s 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 }'] 302s 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 }"] 302s 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 }'] 302s 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 }"] 302s 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 }'] 302s 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 }"] 302s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 302s def AtomType (s,ciffile): 302s m = len( s) 302s n = 1 302s 302s if m>1 and s[1] not in '0123456789': 302s n = 2 302s 302s 302s if m>2 and s[2] in '+-': 302s n = 3 302s 302s 302s if m>3 and s[3] in '+-': 302s n = 4 302s 302s 302s AtomType = s[0:n] 302s 302s 302s return AtomType 302s 302s Set sub_subject to space_group_symop 302s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 302s def SymEquiv (c,x,ciffile): 302s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 302s 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)) 302s 302s 302s return SymEquiv 302s 302s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 302s def Symop (n,t,ciffile): 302s d = drel_runtime.drel_add(t,5) 302s 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])) 302s 302s 302s return Symop 302s 302s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 302s def Closest (v,w,ciffile): 302s d = numpy.subtract(v,w) 302s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 302s 302s Closest = list( [drel_runtime.drel_add(v,t),t]) 302s 302s 302s return Closest 302s 302s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 302s def SymLat (s,ciffile): 302s if s[0]==' ': 302s v = StarList([5,5,5]) 302s 302s else: 302s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 302s 302s SymLat = numpy.subtract(v,5) 302s 302s 302s return SymLat 302s 302s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 302s def SeitzFromJones (j,ciffile): 302s joneschrs = "123456xyz/,+- " 302s 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') 302s 302s axis = 0 302s 302s sign = 1 302s 302s inum = 0 302s 302s for i in range(0,numpy.subtract(len( j),1)+1,1): 302s c = j[i] 302s if c not in joneschrs: 302s print( 'illegal char in symmetry xyz') 302s 302s 302s if c==' ': 302s continue 302s 302s 302s if c==',': 302s axis = drel_runtime.aug_add(axis,1) 302s inum = 0 302s 302s sign = 1 302s 302s 302s elif c=='+': 302s sign = drel_runtime.drel_dot(+1,1) 302s 302s elif c=='-': 302s sign = drel_runtime.drel_dot(-1,1) 302s 302s elif c=='x': 302s s[axis,0] = sign 302s 302s elif c=='y': 302s s[axis,1] = sign 302s 302s elif c=='z': 302s s[axis,2] = sign 302s 302s else: 302s if inum==0: 302s m = int( c) 302s 302s if inum==1 and c!='/': 302s print( 'illegal num in symmetry xyz') 302s 302s 302s if inum==2: 302s n = int( c) 302s if n==5: 302s print( 'illegal translation in symmetry xyz') 302s 302s 302s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 302s 302s sign = 1 302s 302s 302s 302s inum = drel_runtime.aug_add(inum,1) 302s 302s 302s 302s 302s 302s SeitzFromJones = s 302s 302s 302s return SeitzFromJones 302s 302s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 302s def SymKey (s,ciffile): 302s if s=='.': 302s n = 1 302s 302s else: 302s n = int( s[0]) 302s 302s SymKey = n 302s 302s 302s return SymKey 302s 302s demo_dic0.1.1 is a DDLm dictionary 302s Import mode All applied to following frames 302s [] 302s Loopable cats:['diffrn_scan_simple', 'simple_data_axis', 'diffrn_scan_frame', 'diffrn_radiation', 'array_structure_list', 'simple_array_axis', 'diffrn_data_frame', 'diffrn_refln', 'goniometer_axis', 'diffrn_scan_frame_monitor', 'array_data', 'diffrn_detector_monolithic_element', 'array_element_size', 'array_structure', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'diffrn_detector_element', 'detector_axis', 'scan_array_data', 'array_structure_list_section', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'array_structure_list_axis', 'diffrn_detector', 'diffrn_scan', 'diffrn_measurement', 'axis', 'full_frame', 'diffrn_scan_axis', 'array_intensities', 'diffrn_detector_monolithic', 'diffrn_radiation_wavelength'] 302s Expansion list:{} 302s Expansion cat/obj values: {} 302s Keys for categories{'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'goniometer_axis': [['_goniometer_axis.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_data': [['_array_data.binary_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'detector_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.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_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'axis': [['_axis.id', '_axis.equipment']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 302s Doing full dictionary initialisation 302s Target id: _axis.vector[1] 302s Target id: _axis.offset 302s Target id: _array_structure_list.id 302s Target id: simple_data_axis 302s Set sub_subject to diffrn_scan 302s Set sub_subject to full_frame 302s Set sub_subject to diffrn_scan_simple 302s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 302s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 302s print('names in cat = %s' % repr(__pyallitems)) 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('names in cat -> %s' % repr(__pycitems)) 302s if len(__pycitems)==0: 302s __pydummy = ciffile['_scan_array_data.scan_id'] 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('After category creation, names in cat ->' + repr(__pycitems)) 302s 302s __loop_range1 = range(len(ciffile[__pycitems[0]])) 302s for __pi1 in __loop_range1: 302s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 302s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 302s 302s frame_key = StarList([scan_id,one_frame_id]) 302s 302s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 302s 302s maxprec = 0 302s 302s __pyallitems = {'_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.array_id', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.direction'} 302s print('names in cat = %s' % repr(__pyallitems)) 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('names in cat -> %s' % repr(__pycitems)) 302s if len(__pycitems)==0: 302s __pydummy = ciffile['_array_structure_list.array_id'] 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('After category creation, names in cat ->' + repr(__pycitems)) 302s 302s __loop_range2 = range(len(ciffile[__pycitems[0]])) 302s for __pi2 in __loop_range2: 302s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 302s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 302s precedence = ciffile["_array_structure_list.precedence"][__pi2] 302s 302s maxprec = max( StarList([maxprec,precedence])) 302s 302s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 302s print('names in cat = %s' % repr(__pyallitems)) 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('names in cat -> %s' % repr(__pycitems)) 302s if len(__pycitems)==0: 302s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('After category creation, names in cat ->' + repr(__pycitems)) 302s 302s __loop_range3 = range(len(ciffile[__pycitems[0]])) 302s for __pi3 in __loop_range3: 302s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 302s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 302s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 302s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 302s 302s 302s 302s 302s 302s 302s 302s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 302s __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')]}) 302s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 302s 302s 302s 302s 302s Target id: _diffrn_scan.frame_id_start 302s Found explicit loop category alias: ds for diffrn_scan 302s Target id: _axis.vector[3] 302s Target id: _diffrn_detector.number_of_elements 302s Found explicit loop category alias: dd for diffrn_detector 302s Target id: diffrn_scan_frame 302s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 302s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 302s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 302s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 302s 302s 302s 302s Target id: _scan_array_data.array_data 302s Found explicit loop category alias: sad for scan_array_data 302s Set sub_subject to diffrn_scan 302s Set sub_subject to diffrn_scan_frame 302s Set sub_subject to full_frame 302s Set sub_subject to array_data 302s Target id: simple_array_axis 302s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 302s seen_sets = list() 302s seen_axes = list() 302s coupled_sets = list() 302s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 302s print('names in cat = %s' % repr(__pyallitems)) 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('names in cat -> %s' % repr(__pycitems)) 302s if len(__pycitems)==0: 302s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('After category creation, names in cat ->' + repr(__pycitems)) 302s 302s __loop_range1 = range(len(ciffile[__pycitems[0]])) 302s for __pi1 in __loop_range1: 302s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 302s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 302s 302s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 302s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 302s 302s else: 302s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 302s 302s 302s 302s coupled_axes = list() 302s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 302s print('names in cat = %s' % repr(__pyallitems)) 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('names in cat -> %s' % repr(__pycitems)) 302s if len(__pycitems)==0: 302s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('After category creation, names in cat ->' + repr(__pycitems)) 302s 302s __loop_range2 = range(len(ciffile[__pycitems[0]])) 302s for __pi2 in __loop_range2: 302s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 302s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 302s 302s 302s __pyallitems = {'_axis.depends_on', '_axis.key', '_axis.type', '_axis.vector[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset', '_axis.offset[3]', '_axis.rotation', '_axis.system', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector', '_axis.id', '_axis.offset[2]', '_axis.rotation_axis', '_axis.equipment_component', '_axis.equipment', '_axis.offset_convention2'} 302s print('names in cat = %s' % repr(__pyallitems)) 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('names in cat -> %s' % repr(__pycitems)) 302s if len(__pycitems)==0: 302s __pydummy = ciffile['_axis.id'] 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('After category creation, names in cat ->' + repr(__pycitems)) 302s 302s __loop_range2 = range(len(ciffile[__pycitems[0]])) 302s for __pi2 in __loop_range2: 302s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 302s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 302s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 302s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 302s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 302s 302s 302s 302s 302s Target id: _axis.vector_convention2 302s Target id: _full_frame.id 302s Target id: _diffrn_scan_frame.key 302s Target id: _diffrn_detector_monolithic_element.key 302s Target id: array_data 302s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 302s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id'} 302s print('names in cat = %s' % repr(__pyallitems)) 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('names in cat -> %s' % repr(__pycitems)) 302s if len(__pycitems)==0: 302s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('After category creation, names in cat ->' + repr(__pycitems)) 302s 302s __loop_range2 = range(len(ciffile[__pycitems[0]])) 302s for __pi2 in __loop_range2: 302s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 302s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 302s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 302s 302s 302s 302s 302s Target id: _simple_array_axis.vector_convention2 302s Found explicit loop category alias: saa for simple_array_axis 302s Target id: _diffrn_scan.number_of_scanned_axes 302s Found explicit loop category alias: ds for diffrn_scan 302s Target id: _diffrn_scan_axis.key 302s Target id: diffrn_scan_simple_frames 302s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 302s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 302s print('names in cat = %s' % repr(__pyallitems)) 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('names in cat -> %s' % repr(__pycitems)) 302s if len(__pycitems)==0: 302s __pydummy = ciffile['_scan_array_data.scan_id'] 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('After category creation, names in cat ->' + repr(__pycitems)) 302s 302s __loop_range1 = range(len(ciffile[__pycitems[0]])) 302s for __pi1 in __loop_range1: 302s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 302s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 302s __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)]]}) 302s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 302s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 302s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 302s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 302s __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))])]}) 302s 302s 302s 302s 302s Target id: _axis.vector[2] 302s Target id: scan_array_data 302s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 302s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 302s print('names in cat = %s' % repr(__pyallitems)) 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('names in cat -> %s' % repr(__pycitems)) 302s if len(__pycitems)==0: 302s __pydummy = ciffile['_'] 302s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 302s print('After category creation, names in cat ->' + repr(__pycitems)) 302s 302s __loop_range1 = range(len(ciffile[__pycitems[0]])) 302s for __pi1 in __loop_range1: 302s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 302s 302s 302s 302s Target id: _diffrn_data_frame.detector_element_key 302s Target id: _diffrn_data_frame.key 302s Found explicit loop category alias: ddf for diffrn_data_frame 302s Target id: _diffrn_scan_simple_frames.id 302s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 302s Target id: _simple_array_axis.offset_convention2 302s Found explicit loop category alias: saa for simple_array_axis 302s Target id: _axis.vector 302s Target id: _diffrn_scan_simple.axis_id 302s Found explicit loop category alias: dss for diffrn_scan_simple 302s Target id: _full_frame.frame_id 302s Target id: _axis.key 302s Target id: _full_frame.scan_id 302s Target id: _array_structure_list_axis.id 302s Target id: _diffrn_scan.number_of_detectors 302s Target id: _diffrn_detector_element.key 302s Target id: _axis.offset_convention2 302s All recursive calls will set allow_defaults to False 302s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 302s Aliases for _diffrn_detector_monolithic_element.key: [] 302s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 302s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 302s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 302s Aliases for _diffrn_detector_monolithic.id: [] 302s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 302s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 302s Aliases for _diffrn_detector.number_of_elements: [] 302s Executing function for _diffrn_detector.number_of_elements: 302s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 302s Function passed variables 'adscq210-sn457' 302s names in cat = {'_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_slow'} 302s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 302s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 302s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 302s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes', '_diffrn_detector.type', '_diffrn_detector.layer_thickness'] 302s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 302s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 302s Turning [1] into string 302s 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']} 302s Set _diffrn_detector.number_of_elements to derived value [1] 302s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 302s Source dataname set: {'number_of_elements', 'make', 'layer_thickness', 'number_of_axes', 'id', 'diffrn_id', 'description', 'gain_setting'} 302s Target dataname set: {'id'} 302s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 302s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 302s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 302s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 302s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 302s 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']} 302s Fixing item order for ['_diffrn_detector_monolithic.id'] 302s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 302s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 302s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 302s Aliases for _diffrn_detector_element.key: [] 302s Executing function for _diffrn_detector_element.key: 302s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 302s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 302s Function passed variables 'element1' 'adscq210-sn457' 302s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 302s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 302s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 302s 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']} 302s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 302s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 302s Source dataname set: {'reference_center_fast', 'reference_center_units', 'reference_center_slow', 'key', 'detector_id', 'id'} 302s Target dataname set: {'id', 'key', 'detector_id'} 302s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 302s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 302s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 302s Source dataname set: {'id'} 302s Target dataname set: {'id', 'key', 'detector_id'} 302s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 302s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 302s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 302s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 302s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 302s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 302s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 302s 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']} 302s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 302s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 304s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457']. 304s 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']} 304s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 304s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 304s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 304s 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']} 304s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 304s **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']} 304s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 304s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 304s p,q = ['ADSCQ210-SN457'] 304s [['element1', 'adscq210-sn457']] 304s CIF_CORE3.0.06 is a DDLm dictionary 304s Import mode All applied to following frames 305s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 305s TEMPL_ATTR1.4.08 is a DDLm dictionary 305s Import mode All applied to following frames 305s [] 305s Loopable cats:[] 305s Expansion list:{} 305s Expansion cat/obj values: {} 305s Keys for categories{} 305s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 305s COM_VAL1.4.05 is a DDLm dictionary 305s Import mode All applied to following frames 305s [] 305s Loopable cats:[] 305s Expansion list:{} 305s Expansion cat/obj values: {} 305s Keys for categories{} 305s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 305s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 305s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 305s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 305s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 305s Doing full dictionary initialisation 305s Target id: _exptl_crystal.colour 305s Target id: _atom_sites_cartn_transform.vector 305s Target id: _refln.f_squared_meas_su 305s Target id: _cell.convert_uiso_to_uij 305s Found explicit loop category alias: c for cell 305s Target id: _refln.b_calc 305s Target id: _diffrn_reflns_transf_matrix.tij 305s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 305s Target id: _atom_site.tensor_beta 305s Found explicit loop category alias: a for atom_site 305s Target id: _atom_type_scat.dispersion_real 305s Found explicit loop category alias: q for atom_type_scat 305s Target id: _cell.reciprocal_angle_beta 305s Found explicit loop category alias: c for cell 305s Target id: _refln.f_calc 305s Target id: _diffrn_orient_matrix.ubij 305s Found explicit loop category alias: o for diffrn_orient_matrix 305s Target id: _display_colour.rgb 305s Found explicit loop category alias: c for display_colour 305s Target id: _atom_sites_fract_transform.matrix 305s Found explicit loop category alias: a for atom_sites_fract_transform 305s Target id: _reflns_shell.d_res_limits 305s Found explicit loop category alias: s for reflns_shell 305s Target id: _atom_sites_cartn_transform.mat_33 305s Target id: _cell.reciprocal_length_a 305s Target id: _model_site.radius_contact 305s Found explicit loop category alias: m for model_site 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_type 305s Target id: _exptl_crystal.f_000 305s Target id: geom_bond 305s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 305s dmin = ciffile['_geom.bond_distance_min'] 305s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 305s print('names in cat = %s' % repr(__pyallitems)) 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('names in cat -> %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_model_site.label'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range1 = range(len(ciffile[__pycitems[0]])) 305s for i in __loop_range1: 305s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 305s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 305s print('names in cat = %s' % repr(__pyallitems)) 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('names in cat -> %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_model_site.label'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range2 = range(len(ciffile[__pycitems[0]])) 305s for j in __loop_range2: 305s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 305s continue 305s 305s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 305s 305s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 305s continue 305s 305s 305s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 305s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 305s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 305s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 305s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 305s 305s 305s 305s 305s 305s 305s Target id: _space_group_symop.id 305s Target id: _refln.f_meas_su 305s Target id: _reflns.limit_max 305s Found explicit loop category alias: t for reflns 305s Target id: _geom_hbond.angle_dha 305s Found explicit loop category alias: a for geom_hbond 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_site 305s Target id: _refln.phase_calc 305s Target id: model_site 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_type 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_type 305s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 305s atomlist = list() 305s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 305s print('names in cat = %s' % repr(__pyallitems)) 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('names in cat -> %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_atom_site.label'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range1 = range(len(ciffile[__pycitems[0]])) 305s for __pi1 in __loop_range1: 305s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 305s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 305s 305s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 305s 305s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 305s 305s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 305s 305s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 305s 305s 305s molelist = list() 305s dmin = ciffile['_geom.bond_distance_min'] 305s m = 0 305s n = 0 305s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 305s if m1!=0: 305s continue 305s 305s m = drel_runtime.aug_add(m,1) 305s 305s n = drel_runtime.aug_add(n,1) 305s 305s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 305s 305s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 305s 305s while True: 305s connect = "no" 305s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 305s if m2!=m: 305s continue 305s 305s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 305s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 305s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 305s print('names in cat = %s' % repr(__pyallitems)) 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('names in cat -> %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_space_group_symop.id'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range2 = range(len(ciffile[__pycitems[0]])) 305s for ns in __loop_range2: 305s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 305s bxyz,tran = Closest( axyz,a2,ciffile) 305s 305s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 305s 305s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 305s 305s if d>dmin and d", 'SyntaxError()') 305s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 305s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 305s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 305s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 305s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 305s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 305s tok = call_errorfunc(self.errorfunc, errtoken, self) 305s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 305s r = errorfunc(token) 305s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 305s raise SyntaxError 305s None 305s Target id: _space_group.crystal_system 305s Target id: _reflns.limit_min 305s Found explicit loop category alias: t for reflns 305s Target id: _space_group_symop.rt 305s Target id: _refine_diff.density_min 305s Target id: _model_site.radius_bond 305s Found explicit loop category alias: m for model_site 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_type 305s Target id: _refine_diff.density_max 305s Target id: _atom_type.radius_contact 305s Target id: _diffrn_refln.hkl 305s Found explicit loop category alias: a for diffrn_refln 305s Target id: _cell.reciprocal_length_b 305s Target id: _cell.reciprocal_length_c 305s Target id: _diffrn_reflns.limit_min 305s Found explicit loop category alias: t for diffrn_reflns 305s Target id: _cell.orthogonal_matrix 305s Found explicit loop category alias: c for cell 305s Target id: _refln.hkl 305s Found explicit loop category alias: r for refln 305s Target id: _space_group_symop.r 305s Target id: _atom_type.key 305s Target id: _refln.a_calc 305s Target id: _refln.b_meas 305s Target id: _cell.volume 305s Found explicit loop category alias: c for cell 305s Target id: _geom_hbond.distance_da 305s Found explicit loop category alias: g for geom_hbond 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_site 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_site 305s Target id: _cell.reciprocal_vector_c 305s Found explicit loop category alias: c for cell 305s Target id: _diffrn_orient_refln.hkl 305s Found explicit loop category alias: a for diffrn_orient_refln 305s Target id: _cell.convert_uij_to_betaij 305s Found explicit loop category alias: c for cell 305s Target id: _refln.f_squared_calc 305s Target id: _atom_sites_cartn_transform.mat_12 305s Target id: _refln.f_squared_meas 305s Target id: _cell.reciprocal_vector_a 305s Found explicit loop category alias: c for cell 305s Target id: _geom_hbond.distance_ha 305s Found explicit loop category alias: g for geom_hbond 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_site 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_site 305s Target id: _cell.atomic_mass 305s Target id: _atom_sites_cartn_transform.mat_21 305s Target id: _atom_sites_cartn_transform.matrix 305s Target id: _atom_site.cartn_xyz 305s Found explicit loop category alias: a for atom_site 305s Target id: _refln.f_complex 305s Found explicit loop category alias: r for refln 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_type_scat 305s Target id: _refln.f_meas 305s Target id: _cell.vector_b 305s Target id: _atom_sites_fract_transform.vector 305s Found explicit loop category alias: t for atom_sites_fract_transform 305s Target id: _refln.intensity_calc 305s Target id: _cell.reciprocal_vector_b 305s Found explicit loop category alias: c for cell 305s Target id: _refln.sin_theta_over_lambda 305s Found explicit loop category alias: r for refln 305s Target id: _exptl_crystal_face.hkl 305s Found explicit loop category alias: f for exptl_crystal_face 305s Target id: _refln.a_meas 305s Target id: _diffrn_standard_refln.hkl 305s Found explicit loop category alias: d for diffrn_standard_refln 305s Target id: _cell.vector_c 305s Target id: _cell.metric_tensor 305s Found explicit loop category alias: c for cell 305s Target id: geom_contact 305s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 305s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 305s print('names in cat = %s' % repr(__pyallitems)) 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('names in cat -> %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_model_site.label'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range1 = range(len(ciffile[__pycitems[0]])) 305s for __pi1 in __loop_range1: 305s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 305s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 305s 305s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 305s print('names in cat = %s' % repr(__pyallitems)) 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('names in cat -> %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_model_site.label'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range2 = range(len(ciffile[__pycitems[0]])) 305s for __pi2 in __loop_range2: 305s if ciffile["_model_site.symop"][__pi2]!='1_555': 305s continue 305s 305s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 305s 305s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 305s 305s label = ciffile["_model_site.label"][__pi2] 305s 305s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 305s print('names in cat = %s' % repr(__pyallitems)) 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('names in cat -> %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_space_group_symop.id'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range3 = range(len(ciffile[__pycitems[0]])) 305s for ns in __loop_range3: 305s 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]) 305s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 305s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 305s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 305s tran = list( StarList([i,j,k])) 305s bxyz = drel_runtime.drel_add(axyz,tran) 305s 305s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 305s 305s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 305s 305s if dradc: 305s continue 305s 305s 305s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 305s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 305s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 305s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 305s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 305s 305s 305s 305s 305s 305s 305s 305s 305s 305s 305s 305s 305s Target id: _atom_sites_cartn_transform.mat_13 305s Target id: _atom_type.number_in_cell 305s Found explicit loop category alias: t for atom_type 305s Target id: _model_site.adp_eigen_system 305s Target id: _atom_site_aniso.matrix_u 305s Found explicit loop category alias: a for atom_site_aniso 305s Target id: _space_group_symop.seitz_matrix 305s Target id: _cell.reciprocal_metric_tensor 305s Found explicit loop category alias: c for cell 305s Target id: _model_site.adp_matrix_beta 305s Found explicit loop category alias: m for model_site 305s Set sub_subject to atom_site 305s Set sub_subject to space_group_symop 305s Target id: _cell.vector_a 305s Target id: _cell_measurement_refln.hkl 305s Found explicit loop category alias: c for cell_measurement_refln 305s Target id: _atom_type_scat.dispersion 305s Found explicit loop category alias: s for atom_type_scat 305s Target id: _diffrn_reflns.limit_max 305s Found explicit loop category alias: t for diffrn_reflns 305s Target id: _atom_type_scat.cromer_mann_coeffs 305s Found explicit loop category alias: t for atom_type_scat 305s Target id: _atom_sites_cartn_transform.mat_31 305s Target id: _geom_angle.value 305s Found explicit loop category alias: a for geom_angle 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_site 305s Target id: _atom_sites_cartn_transform.mat_32 305s Target id: _refine_ls.f_calc_precision 305s Target id: _refln.form_factor_table 305s Found explicit loop category alias: r for refln 305s Target id: _cell.reciprocal_angle_gamma 305s Found explicit loop category alias: c for cell 305s Target id: _refine_ls.r_factor_all 305s Target id: _model_site.type_symbol 305s Target id: _model_site.cartn_xyz 305s Found explicit loop category alias: m for model_site 305s Target id: _atom_site_aniso.type_symbol 305s Target id: _geom_contact.distance 305s Found explicit loop category alias: c for geom_contact 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_site 305s Target id: _model_site.fract_xyz 305s Found explicit loop category alias: m for model_site 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_site 305s Target id: geom_angle 305s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 305s dmin = ciffile['_geom.bond_distance_min'] 305s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 305s print('names in cat = %s' % repr(__pyallitems)) 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('names in cat -> %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_model_site.label'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range1 = range(len(ciffile[__pycitems[0]])) 305s for i in __loop_range1: 305s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 305s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 305s print('names in cat = %s' % repr(__pyallitems)) 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('names in cat -> %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_model_site.label'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range2 = range(len(ciffile[__pycitems[0]])) 305s for j in __loop_range2: 305s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 305s continue 305s 305s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 305s 305s d1 = numpy.linalg.norm( v1) 305s 305s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 305s continue 305s 305s 305s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 305s 305s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 305s print('names in cat = %s' % repr(__pyallitems)) 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('names in cat -> %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_model_site.label'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range3 = range(len(ciffile[__pycitems[0]])) 305s __loop_range3 = [a for a in __loop_range3 if a > j] 305s for k in __loop_range3: 305s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 305s continue 305s 305s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 305s 305s d2 = numpy.linalg.norm( v2) 305s 305s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 305s continue 305s 305s 305s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 305s 305s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 305s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 305s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 305s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 305s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 305s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 305s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 305s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 305s 305s 305s 305s 305s 305s 305s 305s 305s Target id: _exptl_crystal.density_diffrn 305s Target id: _geom_bond.distance 305s Found explicit loop category alias: b for geom_bond 305s Found category used as item tag: subscribing 305s Set sub_subject to atom_site 305s Target id: _atom_site.type_symbol 305s Target id: _space_group_symop.t 305s Target id: _atom_type_scat.dispersion_imag 305s Found explicit loop category alias: q for atom_type_scat 305s Target id: _cell.reciprocal_orthogonal_matrix 305s Target id: atom_type 305s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 305s typelist = list() 305s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 305s print('names in cat = %s' % repr(__pyallitems)) 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('names in cat -> %s' % repr(__pycitems)) 305s if len(__pycitems)==0: 305s __pydummy = ciffile['_atom_site.label'] 305s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 305s print('After category creation, names in cat ->' + repr(__pycitems)) 305s 305s __loop_range1 = range(len(ciffile[__pycitems[0]])) 305s for __pi1 in __loop_range1: 305s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 305s if type not in typelist: 305s typelist = drel_runtime.aug_append(typelist,type) 305s 305s 305s 305s for type in copy(typelist): 305s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 305s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 305s 305s 306s . 306s Target id: _atom_sites_cartn_transform.mat_11 306s Target id: _geom_hbond.distance_dh 306s Found explicit loop category alias: g for geom_hbond 306s Found category used as item tag: subscribing 306s Set sub_subject to atom_site 306s Found category used as item tag: subscribing 306s Set sub_subject to atom_site 306s Target id: _atom_site_aniso.matrix_b 306s Found explicit loop category alias: a for atom_site_aniso 306s Target id: _space_group.multiplicity 306s Target id: _atom_sites_cartn_transform.mat_22 306s Target id: _cell.reciprocal_angle_alpha 306s Found explicit loop category alias: c for cell 306s Target id: _refln.d_spacing 306s 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 }"] 306s 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 }'] 306s 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 }"] 306s 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 }'] 306s 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 }"] 306s 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 }'] 306s 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 }"] 306s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 306s def AtomType (s,ciffile): 306s m = len( s) 306s n = 1 306s 306s if m>1 and s[1] not in '0123456789': 306s n = 2 306s 306s 306s if m>2 and s[2] in '+-': 306s n = 3 306s 306s 306s if m>3 and s[3] in '+-': 306s n = 4 306s 306s 306s AtomType = s[0:n] 306s 306s 306s return AtomType 306s 307s Set sub_subject to space_group_symop 307s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 307s def SymEquiv (c,x,ciffile): 307s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 307s 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)) 307s 307s 307s return SymEquiv 307s 307s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 307s def Symop (n,t,ciffile): 307s d = drel_runtime.drel_add(t,5) 307s 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])) 307s 307s 307s return Symop 307s 307s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 307s def Closest (v,w,ciffile): 307s d = numpy.subtract(v,w) 307s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 307s 307s Closest = list( [drel_runtime.drel_add(v,t),t]) 307s 307s 307s return Closest 307s 307s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 307s def SymLat (s,ciffile): 307s if s[0]==' ': 307s v = StarList([5,5,5]) 307s 307s else: 307s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 307s 307s SymLat = numpy.subtract(v,5) 307s 307s 307s return SymLat 307s 307s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 307s def SeitzFromJones (j,ciffile): 307s joneschrs = "123456xyz/,+- " 307s 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') 307s 307s axis = 0 307s 307s sign = 1 307s 307s inum = 0 307s 307s for i in range(0,numpy.subtract(len( j),1)+1,1): 307s c = j[i] 307s if c not in joneschrs: 307s print( 'illegal char in symmetry xyz') 307s 307s 307s if c==' ': 307s continue 307s 307s 307s if c==',': 307s axis = drel_runtime.aug_add(axis,1) 307s inum = 0 307s 307s sign = 1 307s 307s 307s elif c=='+': 307s sign = drel_runtime.drel_dot(+1,1) 307s 307s elif c=='-': 307s sign = drel_runtime.drel_dot(-1,1) 307s 307s elif c=='x': 307s s[axis,0] = sign 307s 307s elif c=='y': 307s s[axis,1] = sign 307s 307s elif c=='z': 307s s[axis,2] = sign 307s 307s else: 307s if inum==0: 307s m = int( c) 307s 307s if inum==1 and c!='/': 307s print( 'illegal num in symmetry xyz') 307s 307s 307s if inum==2: 307s n = int( c) 307s if n==5: 307s print( 'illegal translation in symmetry xyz') 307s 307s 307s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 307s 307s sign = 1 307s 307s 307s 307s inum = drel_runtime.aug_add(inum,1) 307s 307s 307s 307s 307s 307s SeitzFromJones = s 307s 307s 307s return SeitzFromJones 307s 307s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 307s def SymKey (s,ciffile): 307s if s=='.': 307s n = 1 307s 307s else: 307s n = int( s[0]) 307s 307s SymKey = n 307s 307s 307s return SymKey 307s 307s CIF_CORE3.0.06 is a DDLm dictionary 307s Import mode All applied to following frames 307s ['_diffrn_reflns.limit_k_min', '_cell.length_c_su', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_exptl_crystal_face.diffr_kappa', '_atom_site_aniso.u_33', '_diffrn_standard_refln.index_l', '_atom_site.cartn_z', '_diffrn_standard_refln.index_k', '_atom_site.label_component_0', '_atom_site_aniso.b_11_su', '_diffrn_reflns_transf_matrix.31', '_exptl_crystal_face.index_h', '_atom_sites_fract_transform.vec_2', '_atom_sites_cartn_transform.vec_1', '_diffrn_reflns_transf_matrix.32', '_diffrn_reflns.limit_l_max', '_cell.angle_alpha_su', '_cell.angle_gamma_su', '_geom_bond.site_symmetry_1', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.dispersion_imag_mo', '_atom_type.display_colour', '_display_colour.blue', '_atom_site_aniso.u_12_su', '_atom_type.atomic_mass', '_atom_site.label_component_4', '_diffrn_orient_refln.angle_psi', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.b_22_su', '_geom_contact.atom_site_label_1', '_model_site.symop', '_diffrn_source.target', '_atom_site_aniso.b_33', '_atom_site_aniso.u_13_su', '_geom_angle.site_symmetry_1', '_atom_site_aniso.b_12_su', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_min', '_geom_angle.atom_site_label_1', '_cell_measurement_refln.index_l', '_exptl_crystal_face.diffr_phi', '_diffrn_refln.index_l', '_atom_site.fract_y_su', '_cell.length_b_su', '_space_group.name_h-m_ref', '_cell.length_b', '_atom_sites_cartn_transform.vec_2', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.cromer_mann_a1', '_reflns.limit_l_max', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_23', '_atom_site.label_component_3', '_exptl_crystal_face.diffr_chi', '_cell_measurement_refln.index_k', '_diffrn_orient_matrix.ub_23', '_atom_site_aniso.u_11_su', '_geom_angle.atom_site_label_3', '_atom_type_scat.cromer_mann_b2', '_geom_torsion.site_symmetry_1', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_22', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.13', '_diffrn_refln.angle_kappa', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_32', '_display_colour.hue', '_diffrn_refln.counts_bg_1', '_geom_hbond.atom_site_label_h', '_diffrn_orient_matrix.ub_13', '_diffrn_refln.index_k', '_diffrn_orient_matrix.ub_31', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_11', '_geom_torsion.atom_site_label_1', '_atom_type_scat.cromer_mann_b1', '_refln.index_k', '_atom_type_scat.cromer_mann_a3', '_atom_sites_fract_transform.mat_12', '_geom_torsion.site_symmetry_3', '_atom_site.label_component_1', '_atom_site_aniso.b_13_su', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns.limit_l_min', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_33_su', '_cell.length_a', '_model_site.display_colour', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_21', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_cell.angle_beta', '_diffrn_refln.angle_omega', '_geom_angle.site_symmetry_2', '_geom_bond.site_symmetry_2', '_atom_sites_cartn_transform.mat_12', '_atom_site.fract_x', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_phi', '_geom_torsion.atom_site_label_4', '_atom_sites_fract_transform.mat_21', '_atom_type.element_symbol', '_geom_contact.site_symmetry_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.u_13', '_diffrn_standard_refln.index_h', '_atom_site.cartn_z_su', '_atom_sites_cartn_transform.mat_21', '_diffrn_reflns_transf_matrix.21', '_diffrn_orient_refln.angle_kappa', '_diffrn_orient_refln.index_k', '_exptl_crystal_face.index_l', '_diffrn_refln.counts_bg_2', '_atom_sites_fract_transform.mat_23', '_atom_site_aniso.u_23_su', '_refln.index_h', '_atom_site_aniso.b_22', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.angle_phi', '_atom_site.label', '_cell.angle_beta_su', '_atom_sites_cartn_transform.vec_3', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.u_22_su', '_atom_site.fract_x_su', '_diffrn_refln.angle_psi', '_cell.length_a_su', '_diffrn_reflns_transf_matrix.23', '_cell.angle_alpha', '_atom_sites_fract_transform.vec_1', '_geom_contact.site_symmetry_2', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_12', '_diffrn_orient_matrix.ub_11', '_atom_site.cartn_y_su', '_atom_sites_fract_transform.mat_31', '_exptl_crystal_appearance.hue', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b4', '_space_group.name_schoenflies', '_geom_hbond.site_symmetry_h', '_atom_type_scat.cromer_mann_a4', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_psi', '_atom_site.fract_z', '_atom_type.radius_bond', '_atom_site.fract_y', '_diffrn_refln.counts_peak', '_display_colour.red', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_11', '_diffrn_refln.angle_chi', '_diffrn_refln.index_h', '_atom_site_aniso.u_12', '_atom_site_aniso.b_11', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_2', '_atom_sites_fract_transform.mat_33', '_atom_sites_cartn_transform.mat_32', '_atom_type_scat.hi_ang_fox_c3', '_cell.angle_gamma', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_l', '_atom_site.fract_z_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_2', '_diffrn_orient_refln.angle_chi', '_reflns.limit_l_min', '_atom_site_aniso.u_23', '_atom_type.atomic_number', '_atom_site.cartn_y', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.u_33_su', '_geom_hbond.atom_site_label_a', '_geom_contact.atom_site_label_2', '_atom_type_scat.dispersion_real_mo', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.dispersion_real_cu', '_geom_hbond.atom_site_label_d', '_refln.index_l', '_diffrn_reflns.limit_k_max', '_geom_torsion.site_symmetry_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_33', '_geom_angle.site_symmetry_3', '_atom_type.electron_count', '_geom_bond.atom_site_label_2', '_diffrn_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.12', '_cell_measurement_refln.index_h', '_display_colour.green', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_22', '_diffrn_refln.counts_total', '_atom_site.cartn_x_su', '_reflns.limit_h_max', '_reflns.limit_k_max', '_diffrn_refln.angle_theta'] 307s TEMPL_ATTR1.4.08 is a DDLm dictionary 307s Import mode All applied to following frames 307s [] 307s Loopable cats:[] 307s Expansion list:{} 307s Expansion cat/obj values: {} 307s Keys for categories{} 307s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_attr.cif to cached dictionaries 307s COM_VAL1.4.05 is a DDLm dictionary 307s Import mode All applied to following frames 307s [] 307s Loopable cats:[] 307s Expansion list:{} 307s Expansion cat/obj values: {} 307s Keys for categories{} 307s Added file:///tmp/autopkgtest.fv8kr8/build.fXb/src/dictionaries/templ_enum.cif to cached dictionaries 307s Loopable cats:['chemical_conn_bond', 'audit_contact_author', 'publ_body', 'refln', 'citation', 'cell_measurement_refln', 'space_group_wyckoff', 'geom_bond', 'atom_site', 'model_site', 'space_group_generator', 'display_colour', 'geom_torsion', 'diffrn_scale_group', 'atom_site_aniso', 'citation_author', 'diffrn_reflns_class', 'reflns_shell', 'diffrn_orient_refln', 'audit_author', 'exptl_crystal_face', 'publ_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'publ_contact_author', 'reflns_class', 'diffrn_standard_refln', 'refine_ls_class', 'chemical_conn_atom', 'geom_contact', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'journal_index', 'diffrn_refln', 'valence_ref', 'space_group_symop', 'audit_link', 'valence_param', 'geom_hbond', 'geom_angle', 'atom_type_scat', 'atom_type', 'citation_editor'] 307s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 307s Expansion cat/obj values: {('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag']} 308s Keys for categories{'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'audit_contact_author': [['_audit_contact_author.name']], 'publ_body': [['_publ_body.label']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation': [['_citation.id']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'model_site': [['_model_site.label', '_model_site.symop']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], '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']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_author': [['_audit_author.name']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'publ_contact_author': [['_publ_contact_author.name']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'journal_index': [['_journal_index.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'valence_ref': [['_valence_ref.id']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'valence_param': [['_valence_param.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']], '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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']]} 308s Doing full dictionary initialisation 308s Target id: _exptl_crystal.colour 308s Target id: _atom_sites_cartn_transform.vector 308s Target id: _refln.f_squared_meas_su 308s Target id: _cell.convert_uiso_to_uij 308s Found explicit loop category alias: c for cell 308s Target id: _refln.b_calc 308s Target id: _diffrn_reflns_transf_matrix.tij 308s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 308s Target id: _atom_site.tensor_beta 308s Found explicit loop category alias: a for atom_site 308s Target id: _atom_type_scat.dispersion_real 308s Found explicit loop category alias: q for atom_type_scat 308s Target id: _cell.reciprocal_angle_beta 308s Found explicit loop category alias: c for cell 308s Target id: _refln.f_calc 308s Target id: _diffrn_orient_matrix.ubij 308s Found explicit loop category alias: o for diffrn_orient_matrix 308s Target id: _display_colour.rgb 308s Found explicit loop category alias: c for display_colour 308s Target id: _atom_sites_fract_transform.matrix 308s Found explicit loop category alias: a for atom_sites_fract_transform 308s Target id: _reflns_shell.d_res_limits 308s Found explicit loop category alias: s for reflns_shell 308s Target id: _atom_sites_cartn_transform.mat_33 308s Target id: _cell.reciprocal_length_a 308s Target id: _model_site.radius_contact 308s Found explicit loop category alias: m for model_site 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_type 308s Target id: _exptl_crystal.f_000 308s Target id: geom_bond 308s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 308s dmin = ciffile['_geom.bond_distance_min'] 308s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_model_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range1 = range(len(ciffile[__pycitems[0]])) 308s for i in __loop_range1: 308s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 308s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_model_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range2 = range(len(ciffile[__pycitems[0]])) 308s for j in __loop_range2: 308s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 308s continue 308s 308s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 308s 308s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 308s continue 308s 308s 308s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 308s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 308s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 308s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 308s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 308s 308s 308s 308s 308s 308s 308s Target id: _space_group_symop.id 308s Target id: _refln.f_meas_su 308s Target id: _reflns.limit_max 308s Found explicit loop category alias: t for reflns 308s Target id: _geom_hbond.angle_dha 308s Found explicit loop category alias: a for geom_hbond 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _refln.phase_calc 308s Target id: model_site 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_type 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_type 308s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 308s atomlist = list() 308s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_atom_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range1 = range(len(ciffile[__pycitems[0]])) 308s for __pi1 in __loop_range1: 308s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 308s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 308s 308s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 308s 308s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 308s 308s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 308s 308s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 308s 308s 308s molelist = list() 308s dmin = ciffile['_geom.bond_distance_min'] 308s m = 0 308s n = 0 308s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 308s if m1!=0: 308s continue 308s 308s m = drel_runtime.aug_add(m,1) 308s 308s n = drel_runtime.aug_add(n,1) 308s 308s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 308s 308s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 308s 308s while True: 308s connect = "no" 308s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 308s if m2!=m: 308s continue 308s 308s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 308s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 308s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_space_group_symop.id'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range2 = range(len(ciffile[__pycitems[0]])) 308s for ns in __loop_range2: 308s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 308s bxyz,tran = Closest( axyz,a2,ciffile) 308s 308s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 308s 308s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 308s 308s if d>dmin and d", 'SyntaxError()') 308s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 308s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 308s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 308s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 308s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 308s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 308s tok = call_errorfunc(self.errorfunc, errtoken, self) 308s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 308s r = errorfunc(token) 308s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 308s raise SyntaxError 308s None 308s Target id: _space_group.crystal_system 308s Target id: _reflns.limit_min 308s Found explicit loop category alias: t for reflns 308s Target id: _space_group_symop.rt 308s Target id: _refine_diff.density_min 308s Target id: _model_site.radius_bond 308s Found explicit loop category alias: m for model_site 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_type 308s Target id: _refine_diff.density_max 308s Target id: _atom_type.radius_contact 308s Target id: _diffrn_refln.hkl 308s Found explicit loop category alias: a for diffrn_refln 308s Target id: _cell.reciprocal_length_b 308s Target id: _cell.reciprocal_length_c 308s Target id: _diffrn_reflns.limit_min 308s Found explicit loop category alias: t for diffrn_reflns 308s Target id: _cell.orthogonal_matrix 308s Found explicit loop category alias: c for cell 308s Target id: _refln.hkl 308s Found explicit loop category alias: r for refln 308s Target id: _space_group_symop.r 308s Target id: _atom_type.key 308s Target id: _refln.a_calc 308s Target id: _refln.b_meas 308s Target id: _cell.volume 308s Found explicit loop category alias: c for cell 308s Target id: _geom_hbond.distance_da 308s Found explicit loop category alias: g for geom_hbond 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _cell.reciprocal_vector_c 308s Found explicit loop category alias: c for cell 308s Target id: _diffrn_orient_refln.hkl 308s Found explicit loop category alias: a for diffrn_orient_refln 308s Target id: _cell.convert_uij_to_betaij 308s Found explicit loop category alias: c for cell 308s Target id: _refln.f_squared_calc 308s Target id: _atom_sites_cartn_transform.mat_12 308s Target id: _refln.f_squared_meas 308s Target id: _cell.reciprocal_vector_a 308s Found explicit loop category alias: c for cell 308s Target id: _geom_hbond.distance_ha 308s Found explicit loop category alias: g for geom_hbond 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _cell.atomic_mass 308s Target id: _atom_sites_cartn_transform.mat_21 308s Target id: _atom_sites_cartn_transform.matrix 308s Target id: _atom_site.cartn_xyz 308s Found explicit loop category alias: a for atom_site 308s Target id: _refln.f_complex 308s Found explicit loop category alias: r for refln 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_type_scat 308s Target id: _refln.f_meas 308s Target id: _cell.vector_b 308s Target id: _atom_sites_fract_transform.vector 308s Found explicit loop category alias: t for atom_sites_fract_transform 308s Target id: _refln.intensity_calc 308s Target id: _cell.reciprocal_vector_b 308s Found explicit loop category alias: c for cell 308s Target id: _refln.sin_theta_over_lambda 308s Found explicit loop category alias: r for refln 308s Target id: _exptl_crystal_face.hkl 308s Found explicit loop category alias: f for exptl_crystal_face 308s Target id: _refln.a_meas 308s Target id: _diffrn_standard_refln.hkl 308s Found explicit loop category alias: d for diffrn_standard_refln 308s Target id: _cell.vector_c 308s Target id: _cell.metric_tensor 308s Found explicit loop category alias: c for cell 308s Target id: geom_contact 308s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 308s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_model_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range1 = range(len(ciffile[__pycitems[0]])) 308s for __pi1 in __loop_range1: 308s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 308s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 308s 308s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_model_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range2 = range(len(ciffile[__pycitems[0]])) 308s for __pi2 in __loop_range2: 308s if ciffile["_model_site.symop"][__pi2]!='1_555': 308s continue 308s 308s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 308s 308s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 308s 308s label = ciffile["_model_site.label"][__pi2] 308s 308s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.operation_description'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_space_group_symop.id'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range3 = range(len(ciffile[__pycitems[0]])) 308s for ns in __loop_range3: 308s 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]) 308s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 308s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 308s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 308s tran = list( StarList([i,j,k])) 308s bxyz = drel_runtime.drel_add(axyz,tran) 308s 308s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 308s 308s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 308s 308s if dradc: 308s continue 308s 308s 308s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 308s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 308s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 308s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 308s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 308s 308s 308s 308s 308s 308s 308s 308s 308s 308s 308s 308s 308s Target id: _atom_sites_cartn_transform.mat_13 308s Target id: _atom_type.number_in_cell 308s Found explicit loop category alias: t for atom_type 308s Target id: _model_site.adp_eigen_system 308s Target id: _atom_site_aniso.matrix_u 308s Found explicit loop category alias: a for atom_site_aniso 308s Target id: _space_group_symop.seitz_matrix 308s Target id: _cell.reciprocal_metric_tensor 308s Found explicit loop category alias: c for cell 308s Target id: _model_site.adp_matrix_beta 308s Found explicit loop category alias: m for model_site 308s Set sub_subject to atom_site 308s Set sub_subject to space_group_symop 308s Target id: _cell.vector_a 308s Target id: _cell_measurement_refln.hkl 308s Found explicit loop category alias: c for cell_measurement_refln 308s Target id: _atom_type_scat.dispersion 308s Found explicit loop category alias: s for atom_type_scat 308s Target id: _diffrn_reflns.limit_max 308s Found explicit loop category alias: t for diffrn_reflns 308s Target id: _atom_type_scat.cromer_mann_coeffs 308s Found explicit loop category alias: t for atom_type_scat 308s Target id: _atom_sites_cartn_transform.mat_31 308s Target id: _geom_angle.value 308s Found explicit loop category alias: a for geom_angle 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _atom_sites_cartn_transform.mat_32 308s Target id: _refine_ls.f_calc_precision 308s Target id: _refln.form_factor_table 308s Found explicit loop category alias: r for refln 308s Target id: _cell.reciprocal_angle_gamma 308s Found explicit loop category alias: c for cell 308s Target id: _refine_ls.r_factor_all 308s Target id: _model_site.type_symbol 308s Target id: _model_site.cartn_xyz 308s Found explicit loop category alias: m for model_site 308s Target id: _atom_site_aniso.type_symbol 308s Target id: _geom_contact.distance 308s Found explicit loop category alias: c for geom_contact 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _model_site.fract_xyz 308s Found explicit loop category alias: m for model_site 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: geom_angle 308s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 308s dmin = ciffile['_geom.bond_distance_min'] 308s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_model_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range1 = range(len(ciffile[__pycitems[0]])) 308s for i in __loop_range1: 308s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 308s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_model_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range2 = range(len(ciffile[__pycitems[0]])) 308s for j in __loop_range2: 308s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 308s continue 308s 308s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 308s 308s d1 = numpy.linalg.norm( v1) 308s 308s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 308s continue 308s 308s 308s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 308s 308s __pyallitems = {'_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.type_symbol', '_model_site.radius_contact', '_model_site.radius_bond', '_model_site.index', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_model_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range3 = range(len(ciffile[__pycitems[0]])) 308s __loop_range3 = [a for a in __loop_range3 if a > j] 308s for k in __loop_range3: 308s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 308s continue 308s 308s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 308s 308s d2 = numpy.linalg.norm( v2) 308s 308s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 308s continue 308s 308s 308s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 308s 308s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 308s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 308s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 308s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 308s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 308s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 308s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 308s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 308s 308s 308s 308s 308s 308s 308s 308s 308s Target id: _exptl_crystal.density_diffrn 308s Target id: _geom_bond.distance 308s Found explicit loop category alias: b for geom_bond 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _atom_site.type_symbol 308s Target id: _space_group_symop.t 308s Target id: _atom_type_scat.dispersion_imag 308s Found explicit loop category alias: q for atom_type_scat 308s Target id: _cell.reciprocal_orthogonal_matrix 308s Target id: atom_type 308s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 308s typelist = list() 308s __pyallitems = {'_atom_site.label_component_2', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_posn', '_atom_site.calc_flag', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_11', '_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z_su', '_atom_site.fract_z_su', '_atom_site.tensor_beta', '_atom_site.label_component_0', '_atom_site.disorder_group', '_atom_site.label_component_5', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y', '_atom_site_aniso.B_22', '_atom_site.label', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13', '_atom_site.chemical_conn_number', '_atom_site.fract_x_su', '_atom_site.disorder_assembly', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_12', '_atom_site.occupancy_su', '_atom_site.label_component_1', '_atom_site.description', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23_su', '_atom_site.type_symbol', '_atom_site.occupancy', '_atom_site.Cartn_z', '_atom_site.fract_x', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_x_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_U', '_atom_site.constraints', '_atom_site_aniso.U_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site_aniso.U_13_su', '_atom_site.fract_y', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33_su', '_atom_site.Cartn_y_su', '_atom_site.refinement_flags_occupancy', '_atom_site.label_component_6', '_atom_site_aniso.U_22', '_atom_site.site_symmetry_order', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22_su'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_atom_site.label'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range1 = range(len(ciffile[__pycitems[0]])) 308s for __pi1 in __loop_range1: 308s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 308s if type not in typelist: 308s typelist = drel_runtime.aug_append(typelist,type) 308s 308s 308s 308s for type in copy(typelist): 308s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 308s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 308s 308s 308s 308s Target id: _atom_sites_cartn_transform.mat_11 308s Target id: _geom_hbond.distance_dh 308s Found explicit loop category alias: g for geom_hbond 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Found category used as item tag: subscribing 308s Set sub_subject to atom_site 308s Target id: _atom_site_aniso.matrix_b 308s Found explicit loop category alias: a for atom_site_aniso 308s Target id: _space_group.multiplicity 308s Target id: _atom_sites_cartn_transform.mat_22 308s Target id: _cell.reciprocal_angle_alpha 308s Found explicit loop category alias: c for cell 308s Target id: _refln.d_spacing 308s 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 }"] 308s 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 }'] 308s 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 }"] 308s 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 }'] 308s 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 }"] 308s 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 }'] 308s 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 }"] 308s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 308s def AtomType (s,ciffile): 308s m = len( s) 308s n = 1 308s 308s if m>1 and s[1] not in '0123456789': 308s n = 2 308s 308s 308s if m>2 and s[2] in '+-': 308s n = 3 308s 308s 308s if m>3 and s[3] in '+-': 308s n = 4 308s 308s 308s AtomType = s[0:n] 308s 308s 308s return AtomType 308s 308s Set sub_subject to space_group_symop 308s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 308s def SymEquiv (c,x,ciffile): 308s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 308s 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)) 308s 308s 308s return SymEquiv 308s 308s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 308s def Symop (n,t,ciffile): 308s d = drel_runtime.drel_add(t,5) 308s 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])) 308s 308s 308s return Symop 308s 308s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 308s def Closest (v,w,ciffile): 308s d = numpy.subtract(v,w) 308s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 308s 308s Closest = list( [drel_runtime.drel_add(v,t),t]) 308s 308s 308s return Closest 308s 308s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 308s def SymLat (s,ciffile): 308s if s[0]==' ': 308s v = StarList([5,5,5]) 308s 308s else: 308s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 308s 308s SymLat = numpy.subtract(v,5) 308s 308s 308s return SymLat 308s 308s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 308s def SeitzFromJones (j,ciffile): 308s joneschrs = "123456xyz/,+- " 308s 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') 308s 308s axis = 0 308s 308s sign = 1 308s 308s inum = 0 308s 308s for i in range(0,numpy.subtract(len( j),1)+1,1): 308s c = j[i] 308s if c not in joneschrs: 308s print( 'illegal char in symmetry xyz') 308s 308s 308s if c==' ': 308s continue 308s 308s 308s if c==',': 308s axis = drel_runtime.aug_add(axis,1) 308s inum = 0 308s 308s sign = 1 308s 308s 308s elif c=='+': 308s sign = drel_runtime.drel_dot(+1,1) 308s 308s elif c=='-': 308s sign = drel_runtime.drel_dot(-1,1) 308s 308s elif c=='x': 308s s[axis,0] = sign 308s 308s elif c=='y': 308s s[axis,1] = sign 308s 308s elif c=='z': 308s s[axis,2] = sign 308s 308s else: 308s if inum==0: 308s m = int( c) 308s 308s if inum==1 and c!='/': 308s print( 'illegal num in symmetry xyz') 308s 308s 308s if inum==2: 308s n = int( c) 308s if n==5: 308s print( 'illegal translation in symmetry xyz') 308s 308s 308s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 308s 308s sign = 1 308s 308s 308s 308s inum = drel_runtime.aug_add(inum,1) 308s 308s 308s 308s 308s 308s SeitzFromJones = s 308s 308s 308s return SeitzFromJones 308s 308s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 308s def SymKey (s,ciffile): 308s if s=='.': 308s n = 1 308s 308s else: 308s n = int( s[0]) 308s 308s SymKey = n 308s 308s 308s return SymKey 308s 308s demo_dic0.1.1 is a DDLm dictionary 308s Import mode All applied to following frames 308s [] 308s Loopable cats:['diffrn_scan_simple', 'simple_data_axis', 'diffrn_scan_frame', 'diffrn_radiation', 'array_structure_list', 'simple_array_axis', 'diffrn_data_frame', 'diffrn_refln', 'goniometer_axis', 'diffrn_scan_frame_monitor', 'array_data', 'diffrn_detector_monolithic_element', 'array_element_size', 'array_structure', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'diffrn_detector_element', 'detector_axis', 'scan_array_data', 'array_structure_list_section', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'array_structure_list_axis', 'diffrn_detector', 'diffrn_scan', 'diffrn_measurement', 'axis', 'full_frame', 'diffrn_scan_axis', 'array_intensities', 'diffrn_detector_monolithic', 'diffrn_radiation_wavelength'] 308s Expansion list:{} 308s Expansion cat/obj values: {} 308s Keys for categories{'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'goniometer_axis': [['_goniometer_axis.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_data': [['_array_data.binary_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'detector_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.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_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'axis': [['_axis.id', '_axis.equipment']], 'full_frame': [['_full_frame.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']]} 308s Doing full dictionary initialisation 308s Target id: _axis.vector[1] 308s Target id: _axis.offset 308s Target id: _array_structure_list.id 308s Target id: simple_data_axis 308s Set sub_subject to diffrn_scan 308s Set sub_subject to full_frame 308s Set sub_subject to diffrn_scan_simple 308s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 308s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_scan_array_data.scan_id'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range1 = range(len(ciffile[__pycitems[0]])) 308s for __pi1 in __loop_range1: 308s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 308s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 308s 308s frame_key = StarList([scan_id,one_frame_id]) 308s 308s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 308s 308s maxprec = 0 308s 308s __pyallitems = {'_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.array_id', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.direction'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_array_structure_list.array_id'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range2 = range(len(ciffile[__pycitems[0]])) 308s for __pi2 in __loop_range2: 308s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 308s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 308s precedence = ciffile["_array_structure_list.precedence"][__pi2] 308s 308s maxprec = max( StarList([maxprec,precedence])) 308s 308s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range3 = range(len(ciffile[__pycitems[0]])) 308s for __pi3 in __loop_range3: 308s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 308s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 308s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 308s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 308s 308s 308s 308s 308s 308s 308s 308s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 308s __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')]}) 308s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 308s 308s 308s 308s 308s Target id: _diffrn_scan.frame_id_start 308s Found explicit loop category alias: ds for diffrn_scan 308s Target id: _axis.vector[3] 308s Target id: _diffrn_detector.number_of_elements 308s Found explicit loop category alias: dd for diffrn_detector 308s Target id: diffrn_scan_frame 308s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 308s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 308s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 308s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 308s 308s 308s 308s Target id: _scan_array_data.array_data 308s Found explicit loop category alias: sad for scan_array_data 308s Set sub_subject to diffrn_scan 308s Set sub_subject to diffrn_scan_frame 308s Set sub_subject to full_frame 308s Set sub_subject to array_data 308s Target id: simple_array_axis 308s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 308s seen_sets = list() 308s seen_axes = list() 308s coupled_sets = list() 308s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range1 = range(len(ciffile[__pycitems[0]])) 308s for __pi1 in __loop_range1: 308s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 308s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 308s 308s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 308s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 308s 308s else: 308s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 308s 308s 308s 308s coupled_axes = list() 308s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angle', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.id'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range2 = range(len(ciffile[__pycitems[0]])) 308s for __pi2 in __loop_range2: 308s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 308s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 308s 308s 308s __pyallitems = {'_axis.depends_on', '_axis.key', '_axis.type', '_axis.vector[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.offset', '_axis.offset[3]', '_axis.rotation', '_axis.system', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector', '_axis.id', '_axis.offset[2]', '_axis.rotation_axis', '_axis.equipment_component', '_axis.equipment', '_axis.offset_convention2'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_axis.id'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range2 = range(len(ciffile[__pycitems[0]])) 308s for __pi2 in __loop_range2: 308s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 308s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 308s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 308s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 308s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 308s 308s 308s 308s 308s Target id: _axis.vector_convention2 308s Target id: _full_frame.id 308s Target id: _diffrn_scan_frame.key 308s Target id: _diffrn_detector_monolithic_element.key 308s Target id: array_data 308s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 308s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.binary_id'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range2 = range(len(ciffile[__pycitems[0]])) 308s for __pi2 in __loop_range2: 308s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 308s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 308s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 308s 308s 308s 308s 308s Target id: _simple_array_axis.vector_convention2 308s Found explicit loop category alias: saa for simple_array_axis 308s Target id: _diffrn_scan.number_of_scanned_axes 308s Found explicit loop category alias: ds for diffrn_scan 308s Target id: _diffrn_scan_axis.key 308s Target id: diffrn_scan_simple_frames 308s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 308s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_scan_array_data.scan_id'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range1 = range(len(ciffile[__pycitems[0]])) 308s for __pi1 in __loop_range1: 308s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 308s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 308s __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)]]}) 308s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 308s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 308s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 308s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 308s __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))])]}) 308s 308s 308s 308s 308s Target id: _axis.vector[2] 308s Target id: scan_array_data 308s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 308s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 308s print('names in cat = %s' % repr(__pyallitems)) 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('names in cat -> %s' % repr(__pycitems)) 308s if len(__pycitems)==0: 308s __pydummy = ciffile['_'] 308s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 308s print('After category creation, names in cat ->' + repr(__pycitems)) 308s 308s __loop_range1 = range(len(ciffile[__pycitems[0]])) 308s for __pi1 in __loop_range1: 308s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 308s 308s 308s 308s Target id: _diffrn_data_frame.detector_element_key 308s Target id: _diffrn_data_frame.key 308s Found explicit loop category alias: ddf for diffrn_data_frame 308s Target id: _diffrn_scan_simple_frames.id 308s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 308s Target id: _simple_array_axis.offset_convention2 308s Found explicit loop category alias: saa for simple_array_axis 308s Target id: _axis.vector 308s Target id: _diffrn_scan_simple.axis_id 308s Found explicit loop category alias: dss for diffrn_scan_simple 308s Target id: _full_frame.frame_id 308s Target id: _axis.key 308s Target id: _full_frame.scan_id 308s Target id: _array_structure_list_axis.id 308s Target id: _diffrn_scan.number_of_detectors 308s Target id: _diffrn_detector_element.key 308s Target id: _axis.offset_convention2 308s All recursive calls will set allow_defaults to False 308s Recursion watch: call stack: ['_detector_axis.id'] 308s Aliases for _detector_axis.id: [] 308s **Now constructing category detector_axis using DDLm attributes** 308s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 308s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 308s Aliases for _axis.key: [] 308s Executing function for _axis.key: 308s _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'] 308s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 308s Function passed variables 'goniometer_phi' 'goniometer' 308s Function passed variables 'source' 'source' 308s Function passed variables 'gravity' 'gravity' 308s Function passed variables 'detector_z' 'detector' 308s Function passed variables 'detector_y' 'detector' 308s Function passed variables 'detector_x' 'detector' 308s Function passed variables 'detector_pitch' 'detector' 308s Function passed variables 'element_x' 'detector' 308s Function passed variables 'element_y' 'detector' 308s Adding _axis.key, found pre-existing names: ['_axis.vector[1]', '_axis.vector[3]', '_axis.offset[3]', '_axis.depends_on', '_axis.vector[2]', '_axis.equipment', '_axis.type', '_axis.offset[1]', '_axis.id', '_axis.offset[2]'] 308s _axis.vector[1]: is_value False provide_value False value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 308s _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']] 308s 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']} 308s 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']] 308s Source dataname set: {'offset_2', 'rotation', 'vector_2', 'equipment', 'vector', 'offset_1', 'offset_3', 'offset', 'depends_on', 'vector_convention2', 'id', 'system', 'offset_convention2', 'vector_1', 'rotation_axis', 'key', 'equipment_component', 'vector_3', 'type'} 308s Target dataname set: {'vector', 'offset', 'id', 'vector_convention2', 'type'} 308s Projecting through following datanames from axis to detector_axis{'vector', 'offset', 'vector_convention2', 'type'} 308s _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']] 308s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector'] 308s Aliases for _axis.vector: [] 308s Executing function for _axis.vector: 308s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 308s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 308s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 308s Function passed variables 1.0 0.0 0.0 308s Function passed variables 0.0 0.0 1.0 308s Function passed variables 0.0 -1.0 0.0 308s Function passed variables 0.0 0.0 -1.0 308s Function passed variables 0.0 1.0 0.0 308s Function passed variables 1.0 0.0 0.0 308s Function passed variables 0.0 1.0 0.0 308s Function passed variables 1.0 0.0 0.0 308s Function passed variables 0.0 1.0 0.0 308s Adding _axis.vector, found pre-existing names: ['_axis.vector[1]', '_axis.vector[3]', '_axis.offset[3]', '_axis.depends_on', '_axis.vector[2]', '_axis.equipment', '_axis.key', '_axis.type', '_axis.offset[1]', '_axis.id', '_axis.offset[2]'] 308s _axis.vector[1]: is_value False provide_value False value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 308s _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]] 308s 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']} 308s 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]] 308s _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']] 308s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 308s Aliases for _axis.offset: [] 308s Executing function for _axis.offset: 308s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 308s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 308s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 308s Function passed variables 0.0 0.0 0.0 308s Function passed variables 0.0 0.0 0.0 308s Function passed variables 0.0 0.0 0.0 308s Function passed variables 0.0 0.0 0.0 308s Function passed variables 0.0 0.0 0.0 308s Function passed variables 0.0 0.0 0.0 308s Function passed variables 0.0 0.0 0.0 308s Function passed variables -105.108 107.865 0.0 308s Function passed variables 0.0 0.0 0.0 308s Adding _axis.offset, found pre-existing names: ['_axis.vector[1]', '_axis.vector[3]', '_axis.offset[3]', '_axis.depends_on', '_axis.vector[2]', '_axis.equipment', '_axis.vector', '_axis.key', '_axis.type', '_axis.offset[1]', '_axis.id', '_axis.offset[2]'] 308s _axis.vector[1]: is_value False provide_value False value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 308s _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]] 308s 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.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']} 308s 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]] 308s _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']] 308s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 308s Aliases for _axis.vector_convention2: [] 308s Executing function for _axis.vector_convention2: 308s _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]] 308s Function passed variables array([1., 0., 0.]) 308s Multiply -1 and 1 308s Multiply -1 and 1 308s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 308s [ 0, 1, 0], 308s [ 0, 0, -1]]) 308s Function passed variables array([0., 0., 1.]) 308s Multiply -1 and 1 308s Multiply -1 and 1 308s Multiply array([0., 0., 1.]) and array([[-1, 0, 0], 308s [ 0, 1, 0], 308s [ 0, 0, -1]]) 308s Function passed variables array([ 0., -1., 0.]) 308s Multiply -1 and 1 308s Multiply -1 and 1 308s Multiply array([ 0., -1., 0.]) and array([[-1, 0, 0], 308s [ 0, 1, 0], 308s [ 0, 0, -1]]) 308s Function passed variables array([ 0., 0., -1.]) 308s Multiply -1 and 1 308s Multiply -1 and 1 308s Multiply array([ 0., 0., -1.]) and array([[-1, 0, 0], 308s [ 0, 1, 0], 308s [ 0, 0, -1]]) 308s Function passed variables array([0., 1., 0.]) 308s Multiply -1 and 1 308s Multiply -1 and 1 308s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 308s [ 0, 1, 0], 308s [ 0, 0, -1]]) 308s Function passed variables array([1., 0., 0.]) 308s Multiply -1 and 1 308s Multiply -1 and 1 308s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 308s [ 0, 1, 0], 308s [ 0, 0, -1]]) 308s Function passed variables array([0., 1., 0.]) 308s Multiply -1 and 1 308s Multiply -1 and 1 308s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 308s [ 0, 1, 0], 308s [ 0, 0, -1]]) 308s Function passed variables array([1., 0., 0.]) 308s Multiply -1 and 1 308s Multiply -1 and 1 308s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 308s [ 0, 1, 0], 308s [ 0, 0, -1]]) 308s Function passed variables array([0., 1., 0.]) 308s Multiply -1 and 1 308s Multiply -1 and 1 308s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 308s [ 0, 1, 0], 308s [ 0, 0, -1]]) 308s Adding _axis.vector_convention2, found pre-existing names: ['_axis.vector[1]', '_axis.offset', '_axis.vector[3]', '_axis.offset[3]', '_axis.depends_on', '_axis.vector[2]', '_axis.equipment', '_axis.vector', '_axis.key', '_axis.type', '_axis.offset[1]', '_axis.id', '_axis.offset[2]'] 308s _axis.vector[1]: is_value False provide_value False value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 308s _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]] 308s 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.offset', '_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']} 308s 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]] 308s _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']] 308s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 308s Adding _detector_axis.id, found pre-existing names: [] 308s _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']] 308s _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']] 308s _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']] 308s 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.offset', '_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'], 17: ['_detector_axis.id']}. 308s Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.id'] 308s _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']] 308s _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]] 308s 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.offset', '_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'], 17: ['_detector_axis.id', '_detector_axis.vector']} 308s Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.vector', '_detector_axis.id'] 308s _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]] 308s _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]] 309s 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.offset', '_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'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.offset']} 309s Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.offset', '_detector_axis.vector', '_detector_axis.id'] 309s _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]] 309s _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]] 309s 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.offset', '_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'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.offset', '_detector_axis.vector_convention2']}..... 309s Adding _detector_axis.type, found pre-existing names: ['_detector_axis.offset', '_detector_axis.vector', '_detector_axis.id', '_detector_axis.vector_convention2'] 309s _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]] 309s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 309s 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.offset', '_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'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.offset', '_detector_axis.vector_convention2', '_detector_axis.type']} 309s Fixing item order for ['_detector_axis.id'] 309s **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.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]], '_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.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation']} 309s 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']] 309s q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 309s DDL_DIC3.11.05 is a DDLm dictionary 309s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 309s Expansion list:{} 309s Expansion cat/obj values: {} 309s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 309s DDL_DIC3.11.05 is a DDLm dictionary 309s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 309s Expansion list:{} 309s Expansion cat/obj values: {} 309s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 309s DDL_DIC3.11.05 is a DDLm dictionary 309s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 309s Expansion list:{} 309s Expansion cat/obj values: {} 309s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 309s DDL_DIC3.11.05 is a DDLm dictionary 309s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 309s Expansion list:{} 309s Expansion cat/obj values: {} 309s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 309s DDL_DIC3.11.05 is a DDLm dictionary 309s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 309s Expansion list:{} 309s Expansion cat/obj values: {} 309s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 309s DDL_DIC3.11.05 is a DDLm dictionary 310s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method']......... 310s Expansion list:{} 310s Expansion cat/obj values: {} 310s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 310s New name: _external_cat.junkjunk 310s New name: _some_other_cat.more_junk 310s 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'] 310s DDL_DIC3.11.05 is a DDLm dictionary 310s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 310s Expansion list:{} 310s Expansion cat/obj values: {} 310s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 310s DDL_DIC3.11.05 is a DDLm dictionary 310s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 310s Expansion list:{} 310s Expansion cat/obj values: {} 310s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 310s DDL_DIC3.11.05 is a DDLm dictionary 310s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 310s Expansion list:{} 310s Expansion cat/obj values: {} 310s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 310s DDL_DIC3.11.05 is a DDLm dictionary 310s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 310s Expansion list:{} 310s Expansion cat/obj values: {} 310s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 310s DDL_DIC3.11.08 is a DDLm dictionary 310s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 310s Expansion list:{} 310s Expansion cat/obj values: {} 310s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 310s DDL_DIC3.11.05 is a DDLm dictionary 310s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 310s Expansion list:{} 310s Expansion cat/obj values: {} 310s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 310s DDL_DIC3.11.05 is a DDLm dictionary 310s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 310s Expansion list:{} 310s Expansion cat/obj values: {} 310s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 310s DDL_DIC3.11.05 is a DDLm dictionary 310s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 310s Expansion list:{} 310s Expansion cat/obj values: {} 310s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 310s New name: _external_cat.junkjunk 310s DDL_DIC3.11.05 is a DDLm dictionary 311s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method']...../usr/lib/python3.13/unittest/case.py:603: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 311s self.setUp() 311s ResourceWarning: Enable tracemalloc to get the object allocation traceback 311s ............../tmp/autopkgtest.fv8kr8/build.fXb/src/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 311s cif_as_text = open('tests/test.cif','r').read() 311s ResourceWarning: Enable tracemalloc to get the object allocation traceback 311s .... 311s Expansion list:{} 311s Expansion cat/obj values: {} 311s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 311s New name: _description.junkjunk 311s Real name for new definition is _description.junkjunk 311s DDL_DIC3.11.05 is a DDLm dictionary 311s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 311s Expansion list:{} 311s Expansion cat/obj values: {} 311s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 311s DDL_DIC3.11.05 is a DDLm dictionary 311s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 311s Expansion list:{} 311s Expansion cat/obj values: {} 311s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 311s New name: _description.junkjunk 311s 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'] 311s Writing DDL_DIC, 311s All blocks output. 311s DDL_DIC3.11.05 is a DDLm dictionary 311s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 311s Expansion list:{} 311s Expansion cat/obj values: {} 311s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 311s DDL_DIC3.11.05 is a DDLm dictionary 311s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 311s Expansion list:{} 311s Expansion cat/obj values: {} 311s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 311s DDL_DIC3.11.05 is a DDLm dictionary 311s Loopable cats:['dictionary_valid', 'dictionary_audit', 'enumeration_default', 'category_key', 'enumeration_set', 'dictionary_xref', 'description_example', 'alias', 'method'] 311s Expansion list:{} 311s Expansion cat/obj values: {} 311s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_xref': [['_dictionary_xref.code']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'method': [['_method.purpose']]} 311s [(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)] 311s WARNING: ValidCifFile will be removed in the next release. 311s anbf_novel1.0 is a DDL1 dictionary 311s 1 invalid items found 311s 311s Writing Testblock, 311s All blocks output. 311s Writing Testblock, 311s All blocks output. 311s Writing Testblock, 311s All blocks output. 311s Writing Testblock, 311s All blocks output. 311s Writing Testblock, 311s All blocks output. 311s Writing Testblock, 311s All blocks output. 311s Writing Testblock, 311s All blocks output. 311s Writing Testblock, 311s All blocks output. 311s Writing Testblock, 311s All blocks output. 311s Writing Testblock, 311s All blocks output. 311s Writing Testblock, 311s All blocks output. 311s Writing Testblock, 311s All blocks output. 311s Writing Testblock, 311s All blocks output. 311s Writing Testblock, 311s All blocks output. 311s WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8). 311s Writing Testblock, 311s All blocks output. 311s Writing tough_one, 311s Found line folded string for prefixing... 311s All blocks output. 311s Found prefix CIF:> 311s Writing Testblock, 311s All blocks output. 311s Writing Testblock, 311s All blocks output. 311s Writing Testblock, 311s All blocks output. 311s Writing Testblock, .6:17: Trying to find one of data_value_1, start_sc_line 311s > _item_3 [can_have_bracket_here_if_1.0] 311s > ^ 311s ....6:17: Trying to find one of data_value_1, start_sc_line 311s > _item_3 [can_have_bracket_here_if_1.0] 311s > ^ 311s ................................./tmp/autopkgtest.fv8kr8/build.fXb/src/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 311s open(self.testfile,"w").write(self.cf.WriteOut()) 311s ResourceWarning: Enable tracemalloc to get the object allocation traceback 311s ./tmp/autopkgtest.fv8kr8/build.fXb/src/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 311s open(self.testfile,"w").write(self.cf.WriteOut()) 311s ResourceWarning: Enable tracemalloc to get the object allocation traceback 311s ./tmp/autopkgtest.fv8kr8/build.fXb/src/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 311s open(self.testfile,"w").write(self.cf.WriteOut()) 311s ResourceWarning: Enable tracemalloc to get the object allocation traceback 311s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 311s > _item_1 ''' ''' ''' 311s > ^ 311s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 311s > _item_1 """ """ """ 311s > ^ 311s ./tmp/autopkgtest.fv8kr8/build.fXb/src/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 311s s = open("tests/cif_template.cif","r").read() 311s ResourceWarning: Enable tracemalloc to get the object allocation traceback 311s ./usr/lib/python3/dist-packages/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 311s template_string = open(template_file).read() 311s ResourceWarning: Enable tracemalloc to get the object allocation traceback 311s .. 311s ---------------------------------------------------------------------- 311s Ran 182 tests in 104.733s 311s 311s OK (skipped=1, expected failures=2) 311s 311s All blocks output. 311s Writing Test, 311s All blocks output. 311s 311s loop_ 311s _Item_Name_1 311s _item_name#2 311s _item_%$#3 311s 1 'hello' 15.462 311s 2 'good_bye' -99.34 311s 3 'a space' 10804 311s 4 '# 4' 0.0001 311s _non_loop_item 'Non loop string item' 311s _number_item 15.65 311s _planet 'Saturn' 311s _satellite 'Titan' 311s _rings 'True' 311s loop_ 311s _ck_1 311s _Ck_2 311s _stuff 311s '1' 'ho' 'Q' 311s '1' 'ho' 'W' 311s '1' 'ho' 'E' 311s '2' 'ho' 'R' 311s '2' 'ho' 'T' 311s '2' 'ho' 'Y' 311s '3' 'ho' 'U' 311s '3' 'ho' 'I' 311s '3' 'ho' 'O' 311s Compound keyed packet: ['2', 'b', 'Y'] 311s Keyed packet: [2, 'good_bye', -99.34] 311s Test pack: [1, 'hello', 15.462] 311s Test pack: [2, 'good_bye', -99.34] 311s Test pack: [3, 'a space', 10804] 311s Test pack: [4, '# 4', 0.0001] 311s Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C'] 311s Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)'] 311s Before packet removal 311s 311s loop_ 311s _Item_Name_1 311s _item_name#2 311s _item_%$#3 311s 1 'hello' 15.462 311s 2 'good_bye' -99.34 311s 3 'a space' 10804 311s 4 '# 4' 0.0001 311s _non_loop_item 'Non loop string item' 311s _number_item 15.65 311s _planet 'Saturn' 311s _satellite 'Titan' 311s _rings 'True' 311s loop_ 311s _ck_1 311s _Ck_2 311s _stuff 311s '1' 'r' 'Q' 311s '1' 'g' 'W' 311s '1' 'b' 'E' 311s '2' 'r' 'R' 311s '2' 'g' 'T' 311s '2' 'b' 'Y' 311s '3' 'r' 'U' 311s '3' 'g' 'I' 311s '3' 'b' 'O' 311s After packet 3 removal: 311s Keyed packet: [2, 'good_bye', -99.34] 311s Keyed packet: [4, '# 4', 0.0001] 311s After packet removal: 311s 311s loop_ 311s _Item_Name_1 311s _item_name#2 311s _item_%$#3 311s 1 'hello' 15.462 311s 2 'good_bye' -99.34 311s 4 '# 4' 0.0001 311s _non_loop_item 'Non loop string item' 311s _number_item 15.65 311s _planet 'Saturn' 311s _satellite 'Titan' 311s _rings 'True' 311s loop_ 311s _ck_1 311s _Ck_2 311s _stuff 311s '1' 'r' 'Q' 311s '1' 'g' 'W' 311s '1' 'b' 'E' 311s '2' 'r' 'R' 311s '2' 'g' 'T' 311s '2' 'b' 'Y' 311s '3' 'r' 'U' 311s '3' 'g' 'I' 311s '3' 'b' 'O' 311s Writing Toplevel, 311s All blocks output. 311s 311s ########################################################################## 311s # Crystallographic Information Format file 311s # Produced by PyCifRW module 311s # 311s # This is a CIF file. CIF has been adopted by the International 311s # Union of Crystallography as the standard for data archiving and 311s # transmission. 311s # 311s # For information on this file format, follow the CIF links at 311s # http://www.iucr.org 311s ########################################################################## 311s 311s data_Toplevel 311s 311s 311s save_1 311s 311s _s1_item1 b 311s 311s save_ 311s 311s 311s save_12 311s 311s _s12_item1 c 311s 311s save_ 311s 311s 311s save_13 311s 311s _s13_item1 d 311s 311s save_ 311s 311s 311s save_2 311s 311s _s2_item1 f 311s 311s save_ 311s 311s 311s save_21 311s 311s _s21_item1 g 311s 311s save_ 311s 311s 311s save_211 311s 311s _s211_item1 h 311s 311s save_ 311s 311s 311s save_212 311s 311s _s212_item1 i 311s 311s save_ 311s 311s 311s save_22 311s 311s _s22_item1 j 311s 311s save_ 311s 311s 311s save_toplevel 311s 311s _item_1 k 311s 311s save_ 311s 311s _item_1 a 311s _item_2 e 311s Writing testblock, 311s All blocks output. 311s Writing testblock, 311s All blocks output. 311s vector is ['1', '2', '3'] 311s Writing testblock, 311s All blocks output. 311s vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']] 311s next end 1 311s next end 78 311s Start 11, last_end 1 311s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 311s Start 29, last_end 1 311s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 311s next end 1 311s next end 78 311s Start 11, last_end 1 311s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 311s Start 29, last_end 1 311s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 311s next end 1 311s next end 78 311s Start 11, last_end 1 311s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 311s Start 29, last_end 1 311s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 311s Writing test, 311s All blocks output. 312s autopkgtest [15:36:06]: test command1: -----------------------] 318s autopkgtest [15:36:12]: test command1: - - - - - - - - - - results - - - - - - - - - - 318s command1 PASS 322s autopkgtest [15:36:16]: test pybuild-autopkgtest: preparing testbed 323s Reading package lists... 324s Building dependency tree... 324s Reading state information... 324s Starting pkgProblemResolver with broken count: 0 324s Starting 2 pkgProblemResolver with broken count: 0 324s Done 325s The following NEW packages will be installed: 325s autoconf automake autopoint autotools-dev build-essential cpp cpp-14 325s cpp-14-arm-linux-gnueabihf cpp-arm-linux-gnueabihf debhelper debugedit 325s dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-14 325s g++-14-arm-linux-gnueabihf g++-arm-linux-gnueabihf gcc gcc-14 325s gcc-14-arm-linux-gnueabihf gcc-arm-linux-gnueabihf gettext iconx 325s intltool-debian libarchive-zip-perl libasan8 libc-dev-bin libc6-dev libcc1-0 325s libcrypt-dev libdebhelper-perl libdw1t64 libexpat1-dev 325s libfile-stripnondeterminism-perl libgcc-14-dev libgomp1 libisl23 325s libjs-jquery libjs-sphinxdoc libjs-underscore libmpc3 libpython3-all-dev 325s libpython3-dev libpython3.13 libpython3.13-dev libstdc++-14-dev libtool 325s libubsan1 libxpm4 linux-libc-dev m4 noweb po-debconf 325s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 325s python3-iniconfig python3-pluggy python3-pytest python3.13-dev rpcsvc-proto 325s tex-common zlib1g-dev 325s 0 upgraded, 66 newly installed, 0 to remove and 0 not upgraded. 325s Need to get 64.4 MB of archives. 325s After this operation, 189 MB of additional disk space will be used. 325s Get:1 http://ftpmaster.internal/ubuntu plucky/main armhf m4 armhf 1.4.19-7 [238 kB] 326s Get:2 http://ftpmaster.internal/ubuntu plucky/main armhf autoconf all 2.72-3ubuntu1 [383 kB] 326s Get:3 http://ftpmaster.internal/ubuntu plucky/main armhf autotools-dev all 20220109.1 [44.9 kB] 326s Get:4 http://ftpmaster.internal/ubuntu plucky/main armhf automake all 1:1.17-3ubuntu1 [572 kB] 327s Get:5 http://ftpmaster.internal/ubuntu plucky/main armhf autopoint all 0.23.1-1 [619 kB] 328s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main armhf libc-dev-bin armhf 2.41-1ubuntu2 [23.0 kB] 328s Get:7 http://ftpmaster.internal/ubuntu plucky/main armhf linux-libc-dev armhf 6.14.0-10.10 [1683 kB] 330s Get:8 http://ftpmaster.internal/ubuntu plucky/main armhf libcrypt-dev armhf 1:4.4.38-1 [120 kB] 330s Get:9 http://ftpmaster.internal/ubuntu plucky/main armhf rpcsvc-proto armhf 1.4.2-0ubuntu7 [62.2 kB] 330s Get:10 http://ftpmaster.internal/ubuntu plucky-proposed/main armhf libc6-dev armhf 2.41-1ubuntu2 [1396 kB] 331s Get:11 http://ftpmaster.internal/ubuntu plucky/main armhf libisl23 armhf 0.27-1 [546 kB] 332s Get:12 http://ftpmaster.internal/ubuntu plucky/main armhf libmpc3 armhf 1.3.1-1build2 [47.1 kB] 332s Get:13 http://ftpmaster.internal/ubuntu plucky/main armhf cpp-14-arm-linux-gnueabihf armhf 14.2.0-17ubuntu3 [9220 kB] 342s Get:14 http://ftpmaster.internal/ubuntu plucky/main armhf cpp-14 armhf 14.2.0-17ubuntu3 [1030 B] 342s Get:15 http://ftpmaster.internal/ubuntu plucky/main armhf cpp-arm-linux-gnueabihf armhf 4:14.2.0-1ubuntu1 [5578 B] 342s Get:16 http://ftpmaster.internal/ubuntu plucky/main armhf cpp armhf 4:14.2.0-1ubuntu1 [22.4 kB] 342s Get:17 http://ftpmaster.internal/ubuntu plucky/main armhf libcc1-0 armhf 15-20250222-0ubuntu1 [38.9 kB] 342s Get:18 http://ftpmaster.internal/ubuntu plucky/main armhf libgomp1 armhf 15-20250222-0ubuntu1 [128 kB] 342s Get:19 http://ftpmaster.internal/ubuntu plucky/main armhf libasan8 armhf 15-20250222-0ubuntu1 [2955 kB] 345s Get:20 http://ftpmaster.internal/ubuntu plucky/main armhf libubsan1 armhf 15-20250222-0ubuntu1 [1191 kB] 347s Get:21 http://ftpmaster.internal/ubuntu plucky/main armhf libgcc-14-dev armhf 14.2.0-17ubuntu3 [897 kB] 348s Get:22 http://ftpmaster.internal/ubuntu plucky/main armhf gcc-14-arm-linux-gnueabihf armhf 14.2.0-17ubuntu3 [18.0 MB] 367s Get:23 http://ftpmaster.internal/ubuntu plucky/main armhf gcc-14 armhf 14.2.0-17ubuntu3 [506 kB] 368s Get:24 http://ftpmaster.internal/ubuntu plucky/main armhf gcc-arm-linux-gnueabihf armhf 4:14.2.0-1ubuntu1 [1218 B] 368s Get:25 http://ftpmaster.internal/ubuntu plucky/main armhf gcc armhf 4:14.2.0-1ubuntu1 [5004 B] 368s Get:26 http://ftpmaster.internal/ubuntu plucky/main armhf libstdc++-14-dev armhf 14.2.0-17ubuntu3 [2573 kB] 371s Get:27 http://ftpmaster.internal/ubuntu plucky/main armhf g++-14-arm-linux-gnueabihf armhf 14.2.0-17ubuntu3 [10.5 MB] 382s Get:28 http://ftpmaster.internal/ubuntu plucky/main armhf g++-14 armhf 14.2.0-17ubuntu3 [21.8 kB] 382s Get:29 http://ftpmaster.internal/ubuntu plucky/main armhf g++-arm-linux-gnueabihf armhf 4:14.2.0-1ubuntu1 [966 B] 382s Get:30 http://ftpmaster.internal/ubuntu plucky/main armhf g++ armhf 4:14.2.0-1ubuntu1 [1084 B] 382s Get:31 http://ftpmaster.internal/ubuntu plucky/main armhf build-essential armhf 12.10ubuntu1 [4928 B] 382s Get:32 http://ftpmaster.internal/ubuntu plucky/main armhf libdebhelper-perl all 13.24.1ubuntu2 [95.4 kB] 382s Get:33 http://ftpmaster.internal/ubuntu plucky/main armhf libtool all 2.5.4-4 [168 kB] 382s Get:34 http://ftpmaster.internal/ubuntu plucky/main armhf dh-autoreconf all 20 [16.1 kB] 382s Get:35 http://ftpmaster.internal/ubuntu plucky/main armhf libarchive-zip-perl all 1.68-1 [90.2 kB] 382s Get:36 http://ftpmaster.internal/ubuntu plucky/main armhf libfile-stripnondeterminism-perl all 1.14.1-2 [20.3 kB] 382s Get:37 http://ftpmaster.internal/ubuntu plucky/main armhf dh-strip-nondeterminism all 1.14.1-2 [5064 B] 382s Get:38 http://ftpmaster.internal/ubuntu plucky/main armhf libdw1t64 armhf 0.192-4 [243 kB] 382s Get:39 http://ftpmaster.internal/ubuntu plucky/main armhf debugedit armhf 1:5.1-2 [46.7 kB] 383s Get:40 http://ftpmaster.internal/ubuntu plucky/main armhf dwz armhf 0.15-1build6 [116 kB] 383s Get:41 http://ftpmaster.internal/ubuntu plucky/main armhf gettext armhf 0.23.1-1 [1053 kB] 384s Get:42 http://ftpmaster.internal/ubuntu plucky/main armhf intltool-debian all 0.35.0+20060710.6 [23.2 kB] 384s Get:43 http://ftpmaster.internal/ubuntu plucky/main armhf po-debconf all 1.0.21+nmu1 [233 kB] 384s Get:44 http://ftpmaster.internal/ubuntu plucky/main armhf debhelper all 13.24.1ubuntu2 [895 kB] 385s Get:45 http://ftpmaster.internal/ubuntu plucky/universe armhf dh-python all 6.20250308 [118 kB] 385s Get:46 http://ftpmaster.internal/ubuntu plucky/main armhf libxpm4 armhf 1:3.5.17-1build2 [30.1 kB] 385s Get:47 http://ftpmaster.internal/ubuntu plucky/universe armhf iconx armhf 9.5.24a-2 [153 kB] 385s Get:48 http://ftpmaster.internal/ubuntu plucky/main armhf libexpat1-dev armhf 2.6.4-1 [121 kB] 385s Get:49 http://ftpmaster.internal/ubuntu plucky/main armhf libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 386s Get:50 http://ftpmaster.internal/ubuntu plucky/main armhf libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 386s Get:51 http://ftpmaster.internal/ubuntu plucky/main armhf libjs-sphinxdoc all 8.1.3-4 [30.9 kB] 386s Get:52 http://ftpmaster.internal/ubuntu plucky/main armhf libpython3.13 armhf 3.13.2-2 [2079 kB] 388s Get:53 http://ftpmaster.internal/ubuntu plucky/main armhf zlib1g-dev armhf 1:1.3.dfsg+really1.3.1-1ubuntu1 [880 kB] 389s Get:54 http://ftpmaster.internal/ubuntu plucky/main armhf libpython3.13-dev armhf 3.13.2-2 [4265 kB] 394s Get:55 http://ftpmaster.internal/ubuntu plucky/main armhf libpython3-dev armhf 3.13.2-2 [10.7 kB] 394s Get:56 http://ftpmaster.internal/ubuntu plucky/main armhf libpython3-all-dev armhf 3.13.2-2 [910 B] 394s Get:57 http://ftpmaster.internal/ubuntu plucky/universe armhf pybuild-plugin-autopkgtest all 6.20250308 [1744 B] 394s Get:58 http://ftpmaster.internal/ubuntu plucky/main armhf python3-all armhf 3.13.2-2 [886 B] 394s Get:59 http://ftpmaster.internal/ubuntu plucky/main armhf python3.13-dev armhf 3.13.2-2 [509 kB] 395s Get:60 http://ftpmaster.internal/ubuntu plucky/main armhf python3-dev armhf 3.13.2-2 [26.7 kB] 395s Get:61 http://ftpmaster.internal/ubuntu plucky/main armhf python3-all-dev armhf 3.13.2-2 [912 B] 395s Get:62 http://ftpmaster.internal/ubuntu plucky/universe armhf python3-iniconfig all 1.1.1-2 [6024 B] 395s Get:63 http://ftpmaster.internal/ubuntu plucky/universe armhf python3-pluggy all 1.5.0-1 [21.0 kB] 395s Get:64 http://ftpmaster.internal/ubuntu plucky/universe armhf python3-pytest all 8.3.5-1 [252 kB] 395s Get:65 http://ftpmaster.internal/ubuntu plucky/universe armhf tex-common all 6.19 [29.8 kB] 395s Get:66 http://ftpmaster.internal/ubuntu plucky/universe armhf noweb armhf 2.13-1 [646 kB] 396s Fetched 64.4 MB in 1min 11s (912 kB/s) 396s Selecting previously unselected package m4. 396s (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 ... 65685 files and directories currently installed.) 396s Preparing to unpack .../00-m4_1.4.19-7_armhf.deb ... 396s Unpacking m4 (1.4.19-7) ... 396s Selecting previously unselected package autoconf. 396s Preparing to unpack .../01-autoconf_2.72-3ubuntu1_all.deb ... 396s Unpacking autoconf (2.72-3ubuntu1) ... 396s Selecting previously unselected package autotools-dev. 396s Preparing to unpack .../02-autotools-dev_20220109.1_all.deb ... 396s Unpacking autotools-dev (20220109.1) ... 396s Selecting previously unselected package automake. 396s Preparing to unpack .../03-automake_1%3a1.17-3ubuntu1_all.deb ... 396s Unpacking automake (1:1.17-3ubuntu1) ... 396s Selecting previously unselected package autopoint. 396s Preparing to unpack .../04-autopoint_0.23.1-1_all.deb ... 396s Unpacking autopoint (0.23.1-1) ... 396s Selecting previously unselected package libc-dev-bin. 396s Preparing to unpack .../05-libc-dev-bin_2.41-1ubuntu2_armhf.deb ... 396s Unpacking libc-dev-bin (2.41-1ubuntu2) ... 396s Selecting previously unselected package linux-libc-dev:armhf. 397s Preparing to unpack .../06-linux-libc-dev_6.14.0-10.10_armhf.deb ... 397s Unpacking linux-libc-dev:armhf (6.14.0-10.10) ... 397s Selecting previously unselected package libcrypt-dev:armhf. 397s Preparing to unpack .../07-libcrypt-dev_1%3a4.4.38-1_armhf.deb ... 397s Unpacking libcrypt-dev:armhf (1:4.4.38-1) ... 397s Selecting previously unselected package rpcsvc-proto. 397s Preparing to unpack .../08-rpcsvc-proto_1.4.2-0ubuntu7_armhf.deb ... 397s Unpacking rpcsvc-proto (1.4.2-0ubuntu7) ... 397s Selecting previously unselected package libc6-dev:armhf. 397s Preparing to unpack .../09-libc6-dev_2.41-1ubuntu2_armhf.deb ... 397s Unpacking libc6-dev:armhf (2.41-1ubuntu2) ... 397s Selecting previously unselected package libisl23:armhf. 397s Preparing to unpack .../10-libisl23_0.27-1_armhf.deb ... 397s Unpacking libisl23:armhf (0.27-1) ... 397s Selecting previously unselected package libmpc3:armhf. 397s Preparing to unpack .../11-libmpc3_1.3.1-1build2_armhf.deb ... 397s Unpacking libmpc3:armhf (1.3.1-1build2) ... 397s Selecting previously unselected package cpp-14-arm-linux-gnueabihf. 397s Preparing to unpack .../12-cpp-14-arm-linux-gnueabihf_14.2.0-17ubuntu3_armhf.deb ... 397s Unpacking cpp-14-arm-linux-gnueabihf (14.2.0-17ubuntu3) ... 397s Selecting previously unselected package cpp-14. 397s Preparing to unpack .../13-cpp-14_14.2.0-17ubuntu3_armhf.deb ... 397s Unpacking cpp-14 (14.2.0-17ubuntu3) ... 397s Selecting previously unselected package cpp-arm-linux-gnueabihf. 397s Preparing to unpack .../14-cpp-arm-linux-gnueabihf_4%3a14.2.0-1ubuntu1_armhf.deb ... 397s Unpacking cpp-arm-linux-gnueabihf (4:14.2.0-1ubuntu1) ... 397s Selecting previously unselected package cpp. 397s Preparing to unpack .../15-cpp_4%3a14.2.0-1ubuntu1_armhf.deb ... 397s Unpacking cpp (4:14.2.0-1ubuntu1) ... 397s Selecting previously unselected package libcc1-0:armhf. 397s Preparing to unpack .../16-libcc1-0_15-20250222-0ubuntu1_armhf.deb ... 397s Unpacking libcc1-0:armhf (15-20250222-0ubuntu1) ... 397s Selecting previously unselected package libgomp1:armhf. 397s Preparing to unpack .../17-libgomp1_15-20250222-0ubuntu1_armhf.deb ... 397s Unpacking libgomp1:armhf (15-20250222-0ubuntu1) ... 397s Selecting previously unselected package libasan8:armhf. 397s Preparing to unpack .../18-libasan8_15-20250222-0ubuntu1_armhf.deb ... 397s Unpacking libasan8:armhf (15-20250222-0ubuntu1) ... 397s Selecting previously unselected package libubsan1:armhf. 398s Preparing to unpack .../19-libubsan1_15-20250222-0ubuntu1_armhf.deb ... 398s Unpacking libubsan1:armhf (15-20250222-0ubuntu1) ... 398s Selecting previously unselected package libgcc-14-dev:armhf. 398s Preparing to unpack .../20-libgcc-14-dev_14.2.0-17ubuntu3_armhf.deb ... 398s Unpacking libgcc-14-dev:armhf (14.2.0-17ubuntu3) ... 398s Selecting previously unselected package gcc-14-arm-linux-gnueabihf. 398s Preparing to unpack .../21-gcc-14-arm-linux-gnueabihf_14.2.0-17ubuntu3_armhf.deb ... 398s Unpacking gcc-14-arm-linux-gnueabihf (14.2.0-17ubuntu3) ... 398s Selecting previously unselected package gcc-14. 398s Preparing to unpack .../22-gcc-14_14.2.0-17ubuntu3_armhf.deb ... 398s Unpacking gcc-14 (14.2.0-17ubuntu3) ... 398s Selecting previously unselected package gcc-arm-linux-gnueabihf. 398s Preparing to unpack .../23-gcc-arm-linux-gnueabihf_4%3a14.2.0-1ubuntu1_armhf.deb ... 398s Unpacking gcc-arm-linux-gnueabihf (4:14.2.0-1ubuntu1) ... 398s Selecting previously unselected package gcc. 398s Preparing to unpack .../24-gcc_4%3a14.2.0-1ubuntu1_armhf.deb ... 398s Unpacking gcc (4:14.2.0-1ubuntu1) ... 398s Selecting previously unselected package libstdc++-14-dev:armhf. 398s Preparing to unpack .../25-libstdc++-14-dev_14.2.0-17ubuntu3_armhf.deb ... 398s Unpacking libstdc++-14-dev:armhf (14.2.0-17ubuntu3) ... 398s Selecting previously unselected package g++-14-arm-linux-gnueabihf. 398s Preparing to unpack .../26-g++-14-arm-linux-gnueabihf_14.2.0-17ubuntu3_armhf.deb ... 398s Unpacking g++-14-arm-linux-gnueabihf (14.2.0-17ubuntu3) ... 399s Selecting previously unselected package g++-14. 399s Preparing to unpack .../27-g++-14_14.2.0-17ubuntu3_armhf.deb ... 399s Unpacking g++-14 (14.2.0-17ubuntu3) ... 399s Selecting previously unselected package g++-arm-linux-gnueabihf. 399s Preparing to unpack .../28-g++-arm-linux-gnueabihf_4%3a14.2.0-1ubuntu1_armhf.deb ... 399s Unpacking g++-arm-linux-gnueabihf (4:14.2.0-1ubuntu1) ... 399s Selecting previously unselected package g++. 399s Preparing to unpack .../29-g++_4%3a14.2.0-1ubuntu1_armhf.deb ... 399s Unpacking g++ (4:14.2.0-1ubuntu1) ... 399s Selecting previously unselected package build-essential. 399s Preparing to unpack .../30-build-essential_12.10ubuntu1_armhf.deb ... 399s Unpacking build-essential (12.10ubuntu1) ... 399s Selecting previously unselected package libdebhelper-perl. 399s Preparing to unpack .../31-libdebhelper-perl_13.24.1ubuntu2_all.deb ... 399s Unpacking libdebhelper-perl (13.24.1ubuntu2) ... 399s Selecting previously unselected package libtool. 399s Preparing to unpack .../32-libtool_2.5.4-4_all.deb ... 399s Unpacking libtool (2.5.4-4) ... 399s Selecting previously unselected package dh-autoreconf. 399s Preparing to unpack .../33-dh-autoreconf_20_all.deb ... 399s Unpacking dh-autoreconf (20) ... 399s Selecting previously unselected package libarchive-zip-perl. 399s Preparing to unpack .../34-libarchive-zip-perl_1.68-1_all.deb ... 399s Unpacking libarchive-zip-perl (1.68-1) ... 399s Selecting previously unselected package libfile-stripnondeterminism-perl. 399s Preparing to unpack .../35-libfile-stripnondeterminism-perl_1.14.1-2_all.deb ... 399s Unpacking libfile-stripnondeterminism-perl (1.14.1-2) ... 399s Selecting previously unselected package dh-strip-nondeterminism. 399s Preparing to unpack .../36-dh-strip-nondeterminism_1.14.1-2_all.deb ... 399s Unpacking dh-strip-nondeterminism (1.14.1-2) ... 399s Selecting previously unselected package libdw1t64:armhf. 399s Preparing to unpack .../37-libdw1t64_0.192-4_armhf.deb ... 399s Unpacking libdw1t64:armhf (0.192-4) ... 399s Selecting previously unselected package debugedit. 399s Preparing to unpack .../38-debugedit_1%3a5.1-2_armhf.deb ... 399s Unpacking debugedit (1:5.1-2) ... 399s Selecting previously unselected package dwz. 399s Preparing to unpack .../39-dwz_0.15-1build6_armhf.deb ... 399s Unpacking dwz (0.15-1build6) ... 399s Selecting previously unselected package gettext. 399s Preparing to unpack .../40-gettext_0.23.1-1_armhf.deb ... 399s Unpacking gettext (0.23.1-1) ... 399s Selecting previously unselected package intltool-debian. 399s Preparing to unpack .../41-intltool-debian_0.35.0+20060710.6_all.deb ... 399s Unpacking intltool-debian (0.35.0+20060710.6) ... 399s Selecting previously unselected package po-debconf. 399s Preparing to unpack .../42-po-debconf_1.0.21+nmu1_all.deb ... 399s Unpacking po-debconf (1.0.21+nmu1) ... 399s Selecting previously unselected package debhelper. 399s Preparing to unpack .../43-debhelper_13.24.1ubuntu2_all.deb ... 399s Unpacking debhelper (13.24.1ubuntu2) ... 399s Selecting previously unselected package dh-python. 400s Preparing to unpack .../44-dh-python_6.20250308_all.deb ... 400s Unpacking dh-python (6.20250308) ... 400s Selecting previously unselected package libxpm4:armhf. 400s Preparing to unpack .../45-libxpm4_1%3a3.5.17-1build2_armhf.deb ... 400s Unpacking libxpm4:armhf (1:3.5.17-1build2) ... 400s Selecting previously unselected package iconx. 400s Preparing to unpack .../46-iconx_9.5.24a-2_armhf.deb ... 400s Unpacking iconx (9.5.24a-2) ... 400s Selecting previously unselected package libexpat1-dev:armhf. 400s Preparing to unpack .../47-libexpat1-dev_2.6.4-1_armhf.deb ... 400s Unpacking libexpat1-dev:armhf (2.6.4-1) ... 400s Selecting previously unselected package libjs-jquery. 400s Preparing to unpack .../48-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 400s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 400s Selecting previously unselected package libjs-underscore. 400s Preparing to unpack .../49-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 400s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 400s Selecting previously unselected package libjs-sphinxdoc. 400s Preparing to unpack .../50-libjs-sphinxdoc_8.1.3-4_all.deb ... 400s Unpacking libjs-sphinxdoc (8.1.3-4) ... 400s Selecting previously unselected package libpython3.13:armhf. 400s Preparing to unpack .../51-libpython3.13_3.13.2-2_armhf.deb ... 400s Unpacking libpython3.13:armhf (3.13.2-2) ... 400s Selecting previously unselected package zlib1g-dev:armhf. 400s Preparing to unpack .../52-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1ubuntu1_armhf.deb ... 400s Unpacking zlib1g-dev:armhf (1:1.3.dfsg+really1.3.1-1ubuntu1) ... 400s Selecting previously unselected package libpython3.13-dev:armhf. 400s Preparing to unpack .../53-libpython3.13-dev_3.13.2-2_armhf.deb ... 400s Unpacking libpython3.13-dev:armhf (3.13.2-2) ... 400s Selecting previously unselected package libpython3-dev:armhf. 400s Preparing to unpack .../54-libpython3-dev_3.13.2-2_armhf.deb ... 400s Unpacking libpython3-dev:armhf (3.13.2-2) ... 400s Selecting previously unselected package libpython3-all-dev:armhf. 400s Preparing to unpack .../55-libpython3-all-dev_3.13.2-2_armhf.deb ... 400s Unpacking libpython3-all-dev:armhf (3.13.2-2) ... 400s Selecting previously unselected package pybuild-plugin-autopkgtest. 400s Preparing to unpack .../56-pybuild-plugin-autopkgtest_6.20250308_all.deb ... 400s Unpacking pybuild-plugin-autopkgtest (6.20250308) ... 400s Selecting previously unselected package python3-all. 400s Preparing to unpack .../57-python3-all_3.13.2-2_armhf.deb ... 400s Unpacking python3-all (3.13.2-2) ... 400s Selecting previously unselected package python3.13-dev. 400s Preparing to unpack .../58-python3.13-dev_3.13.2-2_armhf.deb ... 400s Unpacking python3.13-dev (3.13.2-2) ... 400s Selecting previously unselected package python3-dev. 400s Preparing to unpack .../59-python3-dev_3.13.2-2_armhf.deb ... 400s Unpacking python3-dev (3.13.2-2) ... 400s Selecting previously unselected package python3-all-dev. 400s Preparing to unpack .../60-python3-all-dev_3.13.2-2_armhf.deb ... 400s Unpacking python3-all-dev (3.13.2-2) ... 400s Selecting previously unselected package python3-iniconfig. 400s Preparing to unpack .../61-python3-iniconfig_1.1.1-2_all.deb ... 400s Unpacking python3-iniconfig (1.1.1-2) ... 400s Selecting previously unselected package python3-pluggy. 400s Preparing to unpack .../62-python3-pluggy_1.5.0-1_all.deb ... 400s Unpacking python3-pluggy (1.5.0-1) ... 400s Selecting previously unselected package python3-pytest. 400s Preparing to unpack .../63-python3-pytest_8.3.5-1_all.deb ... 400s Unpacking python3-pytest (8.3.5-1) ... 400s Selecting previously unselected package tex-common. 401s Preparing to unpack .../64-tex-common_6.19_all.deb ... 401s Unpacking tex-common (6.19) ... 401s Selecting previously unselected package noweb. 401s Preparing to unpack .../65-noweb_2.13-1_armhf.deb ... 401s Unpacking noweb (2.13-1) ... 401s Setting up libpython3.13:armhf (3.13.2-2) ... 401s Setting up dh-python (6.20250308) ... 401s Setting up python3-iniconfig (1.1.1-2) ... 401s Setting up libxpm4:armhf (1:3.5.17-1build2) ... 401s Setting up libarchive-zip-perl (1.68-1) ... 401s Setting up libdebhelper-perl (13.24.1ubuntu2) ... 401s Setting up linux-libc-dev:armhf (6.14.0-10.10) ... 401s Setting up m4 (1.4.19-7) ... 401s Setting up python3-all (3.13.2-2) ... 401s Setting up libgomp1:armhf (15-20250222-0ubuntu1) ... 401s Setting up libdw1t64:armhf (0.192-4) ... 401s Setting up tex-common (6.19) ... 401s update-language: texlive-base not installed and configured, doing nothing! 401s Setting up autotools-dev (20220109.1) ... 401s Setting up rpcsvc-proto (1.4.2-0ubuntu7) ... 401s Setting up libmpc3:armhf (1.3.1-1build2) ... 401s Setting up autopoint (0.23.1-1) ... 401s Setting up autoconf (2.72-3ubuntu1) ... 401s Setting up python3-pluggy (1.5.0-1) ... 401s Setting up libubsan1:armhf (15-20250222-0ubuntu1) ... 401s Setting up dwz (0.15-1build6) ... 401s Setting up libcrypt-dev:armhf (1:4.4.38-1) ... 401s Setting up libasan8:armhf (15-20250222-0ubuntu1) ... 401s Setting up debugedit (1:5.1-2) ... 401s Setting up iconx (9.5.24a-2) ... 401s Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 401s Setting up libgcc-14-dev:armhf (14.2.0-17ubuntu3) ... 401s Setting up libisl23:armhf (0.27-1) ... 401s Setting up libc-dev-bin (2.41-1ubuntu2) ... 401s Setting up noweb (2.13-1) ... 401s Setting up libcc1-0:armhf (15-20250222-0ubuntu1) ... 401s Setting up cpp-14-arm-linux-gnueabihf (14.2.0-17ubuntu3) ... 401s Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 401s Setting up automake (1:1.17-3ubuntu1) ... 401s update-alternatives: using /usr/bin/automake-1.17 to provide /usr/bin/automake (automake) in auto mode 401s Setting up libfile-stripnondeterminism-perl (1.14.1-2) ... 401s Setting up gettext (0.23.1-1) ... 401s Setting up python3-pytest (8.3.5-1) ... 402s Setting up gcc-14-arm-linux-gnueabihf (14.2.0-17ubuntu3) ... 402s Setting up intltool-debian (0.35.0+20060710.6) ... 402s Setting up libjs-sphinxdoc (8.1.3-4) ... 402s Setting up cpp-14 (14.2.0-17ubuntu3) ... 402s Setting up dh-strip-nondeterminism (1.14.1-2) ... 402s Setting up libc6-dev:armhf (2.41-1ubuntu2) ... 402s Setting up libstdc++-14-dev:armhf (14.2.0-17ubuntu3) ... 402s Setting up cpp-arm-linux-gnueabihf (4:14.2.0-1ubuntu1) ... 402s Setting up gcc-arm-linux-gnueabihf (4:14.2.0-1ubuntu1) ... 402s Setting up g++-14-arm-linux-gnueabihf (14.2.0-17ubuntu3) ... 402s Setting up po-debconf (1.0.21+nmu1) ... 402s Setting up gcc-14 (14.2.0-17ubuntu3) ... 402s Setting up libexpat1-dev:armhf (2.6.4-1) ... 402s Setting up zlib1g-dev:armhf (1:1.3.dfsg+really1.3.1-1ubuntu1) ... 402s Setting up cpp (4:14.2.0-1ubuntu1) ... 402s Setting up g++-14 (14.2.0-17ubuntu3) ... 402s Setting up g++-arm-linux-gnueabihf (4:14.2.0-1ubuntu1) ... 402s Setting up libtool (2.5.4-4) ... 402s Setting up gcc (4:14.2.0-1ubuntu1) ... 402s Setting up dh-autoreconf (20) ... 402s Setting up libpython3.13-dev:armhf (3.13.2-2) ... 402s Setting up g++ (4:14.2.0-1ubuntu1) ... 402s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 402s Setting up build-essential (12.10ubuntu1) ... 402s Setting up libpython3-dev:armhf (3.13.2-2) ... 402s Setting up python3.13-dev (3.13.2-2) ... 402s Setting up debhelper (13.24.1ubuntu2) ... 402s Setting up libpython3-all-dev:armhf (3.13.2-2) ... 402s Setting up python3-dev (3.13.2-2) ... 402s Setting up python3-all-dev (3.13.2-2) ... 402s Setting up pybuild-plugin-autopkgtest (6.20250308) ... 402s Processing triggers for install-info (7.1.1-1) ... 402s Processing triggers for libc-bin (2.41-1ubuntu2) ... 402s Processing triggers for man-db (2.13.0-1) ... 412s autopkgtest [15:37:46]: test pybuild-autopkgtest: pybuild-autopkgtest 412s autopkgtest [15:37:46]: test pybuild-autopkgtest: [----------------------- 414s pybuild-autopkgtest 414s I: pybuild base:311: cd /tmp/autopkgtest.fv8kr8/autopkgtest_tmp/build; python3.13 -m pytest -v TestPyCIFRW.py 415s ============================= test session starts ============================== 415s platform linux -- Python 3.13.2, pytest-8.3.5, pluggy-1.5.0 -- /usr/bin/python3.13 415s cachedir: .pytest_cache 415s rootdir: /tmp/autopkgtest.fv8kr8/autopkgtest_tmp/build 415s plugins: typeguard-4.4.2 415s collecting ... collected 182 items 415s 415s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 415s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 415s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 415s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 415s TestPyCIFRW.py::BasicUtilitiesTestCase::testManyLineEndings PASSED [ 2%] 415s TestPyCIFRW.py::BasicUtilitiesTestCase::testOptionalBreak PASSED [ 3%] 415s TestPyCIFRW.py::BasicUtilitiesTestCase::testPlainLineFolding PASSED [ 3%] 415s TestPyCIFRW.py::BasicUtilitiesTestCase::testPreWrappedFolding PASSED [ 4%] 415s TestPyCIFRW.py::BasicUtilitiesTestCase::testPrefixAndFold PASSED [ 4%] 415s TestPyCIFRW.py::BasicUtilitiesTestCase::testRemoveIndent PASSED [ 5%] 415s TestPyCIFRW.py::BasicUtilitiesTestCase::testReverseIndent PASSED [ 6%] 415s TestPyCIFRW.py::BasicUtilitiesTestCase::testStarList PASSED [ 6%] 415s TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness PASSED [ 7%] 415s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrailingBackslash PASSED [ 7%] 415s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrickyFoldingRemoval PASSED [ 8%] 415s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 415s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 415s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 415s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 415s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 415s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 415s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 415s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 415s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 415s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 415s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 415s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 415s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 415s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 415s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 415s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 415s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 415s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 415s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 415s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 415s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 415s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 415s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 415s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 415s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 415s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 415s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 415s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 415s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 415s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 415s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 415s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 415s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 415s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 415s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 415s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 415s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 415s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 415s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 415s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 415s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 415s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 415s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut PASSED [ 31%] 415s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning PASSED [ 32%] 415s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame PASSED [ 32%] 415s TestPyCIFRW.py::FileWriteTestCase::testDupName PASSED [ 33%] 415s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict PASSED [ 34%] 415s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut PASSED [ 34%] 415s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock PASSED [ 35%] 415s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData PASSED [ 35%] 415s TestPyCIFRW.py::FileWriteTestCase::testItemChange PASSED [ 36%] 415s 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TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 415s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 415s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 415s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 415s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 415s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 415s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 415s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 415s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 415s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 415s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 415s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 415s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 415s TestPyCIFRW.py::ParentChildTestCase::testGetChildrenwithParent PASSED [ 51%] 415s TestPyCIFRW.py::ParentChildTestCase::testGetParent PASSED [ 52%] 415s TestPyCIFRW.py::ParentChildTestCase::testGoodRead PASSED [ 52%] 415s TestPyCIFRW.py::ParentChildTestCase::testRename1 PASSED [ 53%] 415s TestPyCIFRW.py::ParentChildTestCase::testRename2 PASSED [ 53%] 415s TestPyCIFRW.py::ParentChildTestCase::testSetParent PASSED [ 54%] 415s TestPyCIFRW.py::ParentChildTestCase::testUnlock PASSED [ 54%] 415s TestPyCIFRW.py::DDLmTestCase::testRoundTrip PASSED [ 55%] 415s TestPyCIFRW.py::DDLmTestCase::testTables PASSED [ 56%] 415s TestPyCIFRW.py::DDLmTestCase::testTables2 PASSED [ 56%] 415s TestPyCIFRW.py::DDLmTestCase::testTables3 PASSED [ 57%] 415s TestPyCIFRW.py::DDLmTestCase::testTripleQuote PASSED [ 57%] 415s TestPyCIFRW.py::DDLmTestCase::testUnNest PASSED [ 58%] 415s TestPyCIFRW.py::DDLmTestCase::testgood PASSED [ 58%] 415s TestPyCIFRW.py::DDLmTestCase::testold PASSED [ 59%] 419s TestPyCIFRW.py::DDLmImportCase::testHeavyImport PASSED [ 59%] 425s TestPyCIFRW.py::DDLmImportCase::testLightFullImport PASSED [ 60%] 429s 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[ 68%] 431s TestPyCIFRW.py::DictTestCase::testSemanticChildren PASSED [ 69%] 432s TestPyCIFRW.py::DictTestCase::testWriteDic PASSED [ 69%] 432s TestPyCIFRW.py::DictTestCase::testdot PASSED [ 70%] 432s TestPyCIFRW.py::DictTestCase::testnum_and_esd PASSED [ 70%] 432s TestPyCIFRW.py::DDLmValueTestCase::testListConversion PASSED [ 71%] 432s TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion PASSED [ 71%] 432s TestPyCIFRW.py::DDLmValueTestCase::testSimpleListConversion PASSED [ 72%] 432s TestPyCIFRW.py::DDLmValueTestCase::testSingleConversion PASSED [ 73%] 432s TestPyCIFRW.py::DDLmValueTestCase::testTypeInterpretation PASSED [ 73%] 432s TestPyCIFRW.py::DDLmValueTestCase::testValuesReturned PASSED [ 74%] 432s TestPyCIFRW.py::DDL1TestCase::testItemEnum PASSED [ 74%] 433s TestPyCIFRW.py::DDL1TestCase::testItemEsd PASSED [ 75%] 433s TestPyCIFRW.py::DDL1TestCase::testItemLooping PASSED [ 75%] 434s TestPyCIFRW.py::DDL1TestCase::testItemRange PASSED [ 76%] 434s TestPyCIFRW.py::DDL1TestCase::testItemType PASSED [ 76%] 435s TestPyCIFRW.py::DDL1TestCase::testListReference PASSED [ 77%] 436s TestPyCIFRW.py::DDL1TestCase::testParentChild PASSED [ 78%] 436s TestPyCIFRW.py::DDL1TestCase::testReport PASSED [ 78%] 437s TestPyCIFRW.py::DDL1TestCase::testUniqueness PASSED [ 79%] 437s TestPyCIFRW.py::DDL1TestCase::testUnknownItem PASSED [ 79%] 438s TestPyCIFRW.py::DDLmDicTestCase::testMandatory PASSED [ 80%] 438s TestPyCIFRW.py::DDLmDicTestCase::testNotMissingKey PASSED [ 80%] 439s TestPyCIFRW.py::DDLmDicTestCase::testProhibited PASSED [ 81%] 439s TestPyCIFRW.py::DDLmDicTestCase::testUnKeyed PASSED [ 81%] 440s TestPyCIFRW.py::DDLmDicTestCase::testUnlooped PASSED [ 82%] 440s TestPyCIFRW.py::DDLmDicTestCase::testWrongLoop PASSED [ 82%] 440s TestPyCIFRW.py::FakeDicTestCase::testTypeConstruct PASSED [ 83%] 443s TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias PASSED [ 84%] 447s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod PASSED [ 84%] 450s TestPyCIFRW.py::DicEvalTestCase::testCellVolume PASSED [ 85%] 453s TestPyCIFRW.py::DicEvalTestCase::testDensity PASSED [ 85%] 455s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem PASSED [ 86%] 458s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 461s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias PASSED [ 87%] 464s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 468s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 470s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 473s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 475s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 478s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 478s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 480s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 483s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 486s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter PASSED [ 92%] 489s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback PASSED [ 93%] 492s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 494s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 497s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 500s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 503s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 506s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 509s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 511s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 515s TestPyCIFRW.py::DicStructureTestCase::testPullBack PASSED [ 98%] 517s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 520s TestPyCIFRW.py::DicStructureTestCase::testTextFilter PASSED [ 99%] 520s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 520s 520s =============================== warnings summary =============================== 520s TestPyCIFRW.py: 18 warnings 520s :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. 520s 520s TestPyCIFRW.py: 10196 warnings 520s /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. 520s return numpy.matrix(input_arg),True 520s 520s TestPyCIFRW.py: 4975 warnings 520s /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. 520s return matrix(data, dtype=dtype, copy=False) 520s 520s TestPyCIFRW.py: 20 warnings 520s :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. 520s 520s -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html 520s ==== 179 passed, 1 skipped, 2 xfailed, 15209 warnings in 105.60s (0:01:45) ===== 521s autopkgtest [15:39:35]: test pybuild-autopkgtest: -----------------------] 525s pybuild-autopkgtest PASS 525s autopkgtest [15:39:39]: test pybuild-autopkgtest: - - - - - - - - - - results - - - - - - - - - - 528s autopkgtest [15:39:42]: @@@@@@@@@@@@@@@@@@@@ summary 528s command1 PASS 528s pybuild-autopkgtest PASS